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2-Methylamino-ethanol ID: ALA104083
Chembl Id: CHEMBL104083
Cas Number: 109-83-1
PubChem CID: 8016
Product Number: S91054
Max Phase: Preclinical
Molecular Formula: C3H9NO
Molecular Weight: 75.11
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: 2-Methylamino-Ethanol | 2-(Methylamino)ethanol|109-83-1|N-Methylethanolamine|2-METHYLAMINOETHANOL|Methylethanolamine|Methylethylolamine|Ethanol, 2-(methylamino)-|N-Methylaminoethanol|N-Methyl-2-aminoethanol|N-Methylmonoethanolamine|N-Monomethylethanolamine|(2-Hydroxyethyl)methylamine|Monomethylaminoethanol|Monomethylethanolamine|2-(N-Methylamino)ethanol|N-Monomethylaminoethanol|Monomethylmonoethanolamine|N-Methyl-2-ethanolamine|2-Hydroxy-N-methylethylamine|N-Methyl-2-hydroxyethylamine|N-(2-Hydro Show More⌵
Canonical SMILES: CNCCO
Standard InChI: InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
Standard InChI Key: OPKOKAMJFNKNAS-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 75.11Molecular Weight (Monoisotopic): 75.0684AlogP: -0.80#Rotatable Bonds: 2Polar Surface Area: 32.26Molecular Species: BASEHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.81CX LogP: -0.88CX LogD: -3.24Aromatic Rings: ┄Heavy Atoms: 5QED Weighted: 0.45Np Likeness Score: 0.93
References 1. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD.. (2004) Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter., 14 (12): [PMID:15149650 ] [10.1016/j.bmcl.2004.04.020 ] 2. Geldenhuys WJ, Allen DD, Lockman PR.. (2010) 3-D-QSAR and docking studies on the neuronal choline transporter., 20 (16): [PMID:20637607 ] [10.1016/j.bmcl.2010.06.090 ] 3. PubChem BioAssay data set,