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

• ChemBase ID: 58218
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(cncc1)C(CCN)C
• Canonical SMILES: NCCC(n1cncc1)C
• InChI: InChI=1S/C7H13N3/c1-7(2-3-8)10-5-4-9-6-10/h4-7H,2-3,8H2,1H3
• InChIKey: WAZALYDSTDIFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)butan-1-amine
• IUPAC Traditional name: 3-(imidazol-1-yl)butan-1-amine
• Synonyms: [3-(1H-Imidazol-1-yl)butyl]amine; 3-(1H-imidazol-1-yl)-1-butanamine

Database IDs

• CAS Number: 93668-14-5
• MDL Number: MFCD13188590
• PubChem SID: 162062981
• PubChem CID: 13952862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7974343
• LogD (pH = 7.4): -2.9684207
• Log P: -0.24199718
• Molar Refractivity: 41.1435 cm^3
• Polarizability: 15.952324 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false