4-(1H-1,3-benzodiazol-1-yl)butan-1-amine

• ChemBase ID: 91369
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1(cnc2ccccc12)CCCCN
• Canonical SMILES: NCCCCn1cnc2c1cccc2
• InChI: InChI=1S/C11H15N3/c12-7-3-4-8-14-9-13-10-5-1-2-6-11(10)14/h1-2,5-6,9H,3-4,7-8,12H2
• InChIKey: BQUQDSMLBPJKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)butan-1-amine
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)butan-1-amine
• Synonyms: 4-(Benzoimidazole-1-yl)-butylamine

Database IDs

• MDL Number: MFCD03093045
• PubChem SID: 162078068
• PubChem CID: 4379481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.06612
• LogD (pH = 7.4): -1.3459595
• Log P: 1.2635187
• Molar Refractivity: 57.325 cm^3
• Polarizability: 23.518858 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant