N-butyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 251158
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c1(nc2c([nH]1)cccc2)NCCCC
• Canonical SMILES: CCCCNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H15N3/c1-2-3-8-12-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3,(H2,12,13,14)
• InChIKey: OKKUCNXCFWODOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-butyl-1H-1,3-benzodiazol-2-amine
• Synonyms: N-butyl-1H-benzimidazol-2-amine

Database IDs

• CAS Number: 51314-51-3
• MDL Number: MFCD06370771
• PubChem SID: 164307068
• PubChem CID: 284016

CALCULATED PROPERTIES

• Acid pKa: 12.432145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5738237
• LogD (pH = 7.4): 2.6072345
• Log P: 2.740431
• Molar Refractivity: 58.5092 cm^3
• Polarizability: 23.189308 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.623

Product Information

• Purity: 95%