(1H-imidazol-4-ylmethyl)(methyl)amine

• ChemBase ID: 239226
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1c(c[nH]c1)CNC
• Canonical SMILES: CNCc1c[nH]cn1
• InChI: InChI=1S/C5H9N3/c1-6-2-5-3-7-4-8-5/h3-4,6H,2H2,1H3,(H,7,8)
• InChIKey: VYAFJWHVHCBQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-4-ylmethyl)(methyl)amine; [(1H-imidazol-5-yl)methyl](methyl)amine
• IUPAC Traditional name: (1H-imidazol-4-ylmethyl)(methyl)amine; (3H-imidazol-4-ylmethyl)(methyl)amine
• Synonyms: (1H-imidazol-4-ylmethyl)(methyl)amine; (1H-IMIDAZOL-5-YLMETHYL)(METHYL)AMINE

Database IDs

• MDL Number: MFCD10696679
• PubChem SID: 164295136
• PubChem CID: 20675588

CALCULATED PROPERTIES

• Acid pKa: 12.619503
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5988665
• LogD (pH = 7.4): -1.9711598
• Log P: -0.66687423
• Molar Refractivity: 32.1383 cm^3
• Polarizability: 12.346254 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%; 98%