2-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 307366
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: c1(n(ccn1)C)CNCCO
• Canonical SMILES: OCCNCc1nccn1C
• InChI: InChI=1S/C7H13N3O/c1-10-4-2-9-7(10)6-8-3-5-11/h2,4,8,11H,3,5-6H2,1H3
• InChIKey: CPWWBAFHFQKNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(1-methylimidazol-2-yl)methyl]amino}ethanol
• Synonyms: 2-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}ethanol

Database IDs

• CAS Number: 790183-94-7
• MDL Number: MFCD08060608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8447292
• LogD (pH = 7.4): -1.3214619
• Log P: -0.98013484
• Molar Refractivity: 42.7768 cm^3
• Polarizability: 16.577976 Å^3
• Polar Surface Area: 50.08 Å^2