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-HydroShow 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

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Slc6a8 Creatine transporter (104 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc5a7 Choline transporter (45 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 75.11Molecular Weight (Monoisotopic): 75.0684AlogP: -0.80#Rotatable Bonds: 2
Polar 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: -3.24
Aromatic 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,