(1H-imidazol-2-ylmethyl)(methyl)amine

• ChemBase ID: 272209
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1c([nH]cc1)CNC
• Canonical SMILES: CNCc1ncc[nH]1
• InChI: InChI=1S/C5H9N3/c1-6-4-5-7-2-3-8-5/h2-3,6H,4H2,1H3,(H,7,8)
• InChIKey: FXNGQGIWLUWGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(methyl)amine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(methyl)amine
• Synonyms: (1H-imidazol-2-ylmethyl)(methyl)amine; (1H-imidazol-2-ylmethyl)methylamine

Database IDs

• CAS Number: 473927-72-9
• MDL Number: MFCD08060917
• PubChem SID: 164328119
• PubChem CID: 21973641

CALCULATED PROPERTIES

• Acid pKa: 12.623806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7718089
• LogD (pH = 7.4): -1.1610305
• Log P: -0.51370895
• Molar Refractivity: 31.5878 cm^3
• Polarizability: 12.347106 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.661

Product Information

• Purity: 95%