Molecule

2-(Dimethylamino)ethanol

AlkaPlorer ID: AK067955

Synonym: Dimethyl-2-hydroxyethylamine, N-Dimethylethanolamine, Deanol, Norcholine, Bimanol

IUPAC Name: 2-(dimethylamino)ethanol

SMILES: CN(C)CCO

InChI: InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

InChIKey: UEEJHVSXFDXPFK-UHFFFAOYSA-N

PubChem CID: 7902

CAS: 108-01-0

SuperNatural Ⅲ: SN0368036

COCONUT: CNP0230038

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Neurospora crassa	Neurospora	Sordariaceae	Sordariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 89.13799999999999

TPSA？: 23.47

MolLogP？: -0.4597000000000001

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Glucagon-like peptide 1 receptor	Potency	12589.3	nM	None
Homo sapiens	Microtubule-associated protein tau	Potency	17782.8	nM	None
Mus musculus	Choline transporter	Ki	55718.57	nM	10.1016/j.bmcl.2010.06.090
Plasmodium falciparum	Plasmodium falciparum	IC50	1300000.0	nM	10.1021/jm9701886
Rattus norvegicus	Choline acetylase	IC50	200000.0	nM	10.1021/jm00224a019
Rattus norvegicus	Creatine transporter	Ki	21000.0	nM	10.1016/j.bmcl.2004.04.020
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
None	No relevant target	LogP	0.03	None	10.1021/jm00379a002
None	No relevant target	pKa	9.0	None	10.1007/s11095-013-1232-z

AKRT ID	Reaction	Reaction Link ID
AKRT010382	CN(C)CCO.COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O>>COc1cc(/C=C/C(=O)OCCN(C)C)cc(OC)c1O	enzymemap_32472
AKRT010383	CN(C)CCO.C[SAH]>>C[N+](C)(C)CCO	RXN-5763
AKRT010384	CN(C)CCO>>CC(OS(=O)(=O)O)N(C)C	enzymemap_50716
AKRT010385	CN(C)CCO>>CN(C)CC=O	enzymemap_6990
AKRT010386	CN(C)CCO>>CN(C)CCOP(=O)(O)O	enzymemap_44453
AKRT010744	CNCCO.C[SAH]>>CN(C)CCO	RXN-5762