3-(1H-1,3-benzodiazol-1-yl)propan-1-amine

• ChemBase ID: 51140
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1cn(c2c1cccc2)CCCN
• Canonical SMILES: NCCCn1cnc2c1cccc2
• InChI: InChI=1S/C10H13N3/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,6-7,11H2
• InChIKey: ZPIGBNBDPBKNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)propan-1-amine
• Synonyms: 3-(1H-benzimidazol-1-yl)propan-1-amine; 3-(1H-Benzimidazol-1-yl)propylamine; [3-(1H-benzimidazol-1-yl)propyl]amine

Database IDs

• CAS Number: 73866-15-6
• MDL Number: MFCD03093044
• PubChem SID: 162055903
• PubChem CID: 3920849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.585255
• LogD (pH = 7.4): -1.9261434
• Log P: 0.746156
• Molar Refractivity: 52.6804 cm^3
• Polarizability: 21.671814 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; Oil
• Partition Coefficient: 1.204
• Hydrophobicity(logP): 1.146

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%