3-(1H-imidazol-1-yl)butan-2-amine

• ChemBase ID: 272182
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(cncc1)C(C(N)C)C
• Canonical SMILES: CC(C(n1cncc1)C)N
• InChI: InChI=1S/C7H13N3/c1-6(8)7(2)10-4-3-9-5-10/h3-7H,8H2,1-2H3
• InChIKey: NCHJUTFMHWBNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)butan-2-amine
• IUPAC Traditional name: 3-(imidazol-1-yl)butan-2-amine
• Synonyms: 3-(1H-imidazol-1-yl)butan-2-amine

Database IDs

• MDL Number: MFCD09261660
• PubChem SID: 164328092
• PubChem CID: 16641640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.430183
• LogD (pH = 7.4): -2.3852794
• Log P: 0.1146181
• Molar Refractivity: 40.6969 cm^3
• Polarizability: 15.95222 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.148

Product Information

• Purity: 95%