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

• ChemBase ID: 91372
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1(cnc2ccccc12)CCCN.Cl
• Canonical SMILES: NCCCn1cnc2c1cccc2.Cl
• InChI: InChI=1S/C10H13N3.ClH/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13;/h1-2,4-5,8H,3,6-7,11H2;1H
• InChIKey: VEKOYJRBCHURRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)propan-1-amine hydrochloride
• Synonyms: 3-(1H-Benzimidazol-1-yl)propylamine hydrochloride

Database IDs

• MDL Number: MFCD04148859
• PubChem SID: 162078071
• PubChem CID: 17383237

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

Safety Information

• Storage Warning: Irritant