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Methylamine; Trihydrate

AlkaPlorer ID: AK305865

Synonym: None

IUPAC Name: methylazanium

Structure

SMILES: C[NH3+]

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InChI: InChI=1S/CH5N/c1-2/h2H2,1H3/p+1

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InChIKey: BAVYZALUXZFZLV-UHFFFAOYSA-O

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Reference

PubChem CID: 644041

CAS: 74-89-5

SuperNatural Ⅲ: SN0020594

NPASS: NPC77662

Properties Information

Molecule Weight: 32.066

TPSA？: 27.64

MolLogP？: -1.1419

Number of H-Donors: 1

Number of H-Acceptors: 0

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Mus musculus Choline transporter Ki 35075187.4 nM 10.1016/j.bmcl.2010.06.090
Plasmodium falciparum Plasmodium falciparum IC50 nan nM 10.1016/j.bmcl.2004.01.070
None No relevant target LogP -0.57 None 10.1021/jm00381a013
None No relevant target pKa 10.63 None 10.1021/jm00204a009
None No relevant target pKa nan None 10.1021/jm00075a019

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000707 *N[C@@H](Cc1c[nH]c[n+]1[Co-4]123N4C5=C(C)C6=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@H]4[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)C(*)=O.CN>>*N[C@@H](Cc1c[nH]c[n+]1[Co-3]123(C)N4C5=C(C)C6=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@H]4[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)C(*)=O RXN-8098
AKRT001951 C=O.CN>>CN(C)N=O MNXR191685
AKRT001969 C=O>>CN None
AKRT002036 CC(=O)C(=O)O.CN>>CN[C@@H](C)C(=O)O enzymemap_21565
AKRT004290 CC(=O)OP(=O)(O)O.CN>>CNCC(=O)O MNXR149821
AKRT006133 CC(C)Nc1nc(O)nc(O)n1.CN>>CN=c1nc(O)[nH]c(=NC(C)C)[nH]1 MNXR131368
AKRT007076 CCC(=O)C(=O)O.CN>>CCC(NC)C(=O)O enzymemap_22957
AKRT007122 CCC(=O)NC>>CN enzymemap_77257
AKRT007204 CCC(C(=O)O)[C@H](NC)C(=O)O>>CN enzymemap_85579
AKRT007265 CCC(CC(=O)O)C(=O)O.CN>>CNC(=O)CCC(=O)C(=O)O MNXR129532
AKRT007377 CCCC(=O)NC>>CN enzymemap_77250
AKRT007513 CCCCC(=O)NC>>CN enzymemap_77241
AKRT007888 CCCCCC(=O)NC>>CN enzymemap_77242
AKRT008018 CCCCCCC(=O)NC>>CN enzymemap_77243
AKRT008082 CCCCCCCC(=O)NC>>CN enzymemap_77244
AKRT009634 CCN=c1[nH]c(=O)[nH]c(=NC)[nH]1>>CN enzymemap_81333
AKRT009684 CCNc1nc(NC)nc(=O)[nH]1>>CN enzymemap_81333
AKRT010440 CN(C=O)/C=C(\CC(=O)O)C(=O)O>>CN 57032
AKRT010490 CN.CCCCC(=O)C(=O)O>>CCCCC(NC)C(=O)O enzymemap_22958
AKRT010491 CN.NC(=O)CCC(=O)C(=O)O>>CNC(=O)CCC(=O)C(=O)O MNXR129559
AKRT010492 CN.N[C@@H](CCC(=O)O)C(=O)O>>CNC(=O)CC[C@H](N)C(=O)O GLUTAMATE--METHYLAMINE-LIGASE-RXN
AKRT010493 CN.N[C@@H](CCC(=O)O)C(=O)O>>CN[C@@H](CCC(=O)O)C(=O)O R01586
AKRT010494 CN.O=C(O)/C=C/C(=O)O>>CN[C@@H](CC(=O)O)C(=O)O enzymemap_85508
AKRT010495 CN.O=C(O)C(=O)CF>>CN[C@@H](CF)C(=O)O enzymemap_22959
AKRT010496 CN.O=C(O)C(=O)Cc1ccccc1>>CN[C@@H](Cc1ccccc1)C(=O)O enzymemap_22960
AKRT010497 CN.O=C(O)CCC(=O)C(=O)O>>CNC(=O)CCC(=O)C(=O)O N-METHYL-2-OXOGLUTARAMATE-HYDROLASE-RXN
AKRT010498 CN.O=C(O)CCC(=O)c1cccnc1>>CNCCCC(=O)c1cccnc1 MNXR176588
AKRT010499 CN.O=CCCC(=O)O>>CNCCCC(=O)O MNXR176583
AKRT010500 CN.O=S(=O)(O)CCS>>CSCCS(=O)(=O)O R09998
AKRT010646 CN=C=O>>CN RXN-23354
AKRT010647 CN=c1[nH]c(=O)[nH]c(=NC(C)C)[nH]1>>CN enzymemap_81334
AKRT010648 CN=c1[nH]c(=O)[nH]c(=NC)[nH]1>>CN enzymemap_81322
AKRT010649 CN=c1[nH]c(=O)[nH]c(=O)[nH]1>>CN enzymemap_79289
AKRT010651 CN>>C=O RXN-2841
AKRT010652 CN>>NCO enzymemap_12228
AKRT010653 CNC(=N)N>>CN METHYLGUANIDINASE-RXN
AKRT010655 CNC(=N)NCCC[C@H](N)C(=O)O>>CN 25173
AKRT010657 CNC(=N)NCCC[C@H](N)C(=O)O>>CN.NC(=O)NCCC[C@H](N)C(=O)O None
AKRT010662 CNC(=O)CCC(=O)C(=O)O>>CN MNXR129558
AKRT010663 CNC(=O)CC[C@H](N)C(=O)O>>CN enzymemap_77779
AKRT010676 CNC(=O)Oc1cccc2c1OC(C)(C)C2>>CC1(C)Cc2cccc(O)c2O1.CN.O=C=O None
AKRT010677 CNC(=O)Oc1cccc2c1OC(C)(C)C2>>CN RXN-22229
AKRT010678 CNC(=O)Oc1cccc2ccccc12>>CN RXN-21085
AKRT010679 CNC(=O)Oc1cccc2ccccc12>>CN.O=C=O.Oc1cccc2ccccc12 None
AKRT010683 CNC(C)=O>>CN enzymemap_77255
AKRT010690 CNC1CCCCC1>>CN enzymemap_21958
AKRT010692 CNC=O>>CN enzymemap_77636
AKRT010695 CNC>>CN RXN-8100
AKRT010708 CNCC(=O)O>>CN enzymemap_22028
AKRT010709 CNCC(=O)O>>CN.O=CC(=O)O None
AKRT010713 CNCC(O)c1ccc(O)cc1>>CN enzymemap_84580
AKRT010721 CNCCC(=O)O>>CN MNXR180309
AKRT010723 CNCCCC(=O)O>>CN RXN-13065
AKRT010727 CNCCCC(=O)c1ccc(O)nc1>>CN RXN-16529
AKRT010729 CNCCCC(=O)c1cccnc1>>CN RXN-13088
AKRT010730 CNCCCC(=O)c1cccnc1>>CN.O=CCCC(=O)c1cccnc1 None
AKRT010731 CNCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21>>CN R08347
AKRT010755 CNCCc1c[nH]cn1>>CN enzymemap_22523
AKRT010760 CNC[C@H](O)c1ccc(O)c(O)c1>>CN RXN-10908
AKRT010765 CNC[C@H](O)c1ccc(O)c(OC)c1>>CN RXN-10913
AKRT010770 CNC[C@H](O)c1ccc(O)cc1>>CN SYNEPHRINE-DEHYDRATASE-RXN
AKRT010777 CNO>>CN enzymemap_24283
AKRT010783 CN[C@@H](C)C(=O)O>>CN enzymemap_21565
AKRT010796 CN[C@@H](CC(=O)O)C(=O)O>>CN enzymemap_21924
AKRT010797 CN[C@@H](CC(=O)O)C(=O)O>>CN.O=C(O)CC(=O)C(=O)O None
AKRT010807 CN[C@@H](CCC(=O)O)C(=O)O>>CN enzymemap_26325
AKRT010859 CN[C@@H](Cc1ccccc1)C(=O)O>>CN enzymemap_85633
AKRT010910 CN[C@H](C(=O)O)C(C)C(=O)O>>CN enzymemap_85578
AKRT010917 CN[C@H](C)C(=O)O>>CN enzymemap_22039
AKRT010921 CN[C@H](CC(=O)O)C(=O)O>>CN MNXR133833
AKRT010922 CN[C@H](CC(=O)O)C(=O)O>>CN.O=C(O)CC(=O)C(=O)O None
AKRT010961 CNc1nc(NC(C)C)[nH]c(=O)n1>>CN enzymemap_81334
AKRT010962 CNc1nc(NC)[nH]c(=O)n1>>CN enzymemap_81322
AKRT010963 CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O>>CN 16001
AKRT018328 NCCS(=O)(=O)O>>CN enzymemap_42887
AKRT023525 O=C1CCCCC1.CN>>CNC1CCCCC1 retrobiocat_609