5-chloro-1-(3-phenylpropyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 269133
• Molecular Formular: C16H16ClN3
• Molecular Mass: 285.77134
• Monoisotopic Mass: 285.10327521
• SMILES: c1(nc2c(n1CCCc1ccccc1)ccc(c2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)nc(n2CCCc1ccccc1)N
• InChI: InChI=1S/C16H16ClN3/c17-13-8-9-15-14(11-13)19-16(18)20(15)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19)
• InChIKey: CZRAMJQALFPNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(3-phenylpropyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-chloro-1-(3-phenylpropyl)-1,3-benzodiazol-2-amine
• Synonyms: 5-chloro-1-(3-phenylpropyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD16817500
• PubChem SID: 164325043
• PubChem CID: 50989704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0321972
• LogD (pH = 7.4): 3.941962
• Log P: 4.400252
• Molar Refractivity: 82.8123 cm^3
• Polarizability: 32.623688 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.519

Product Information

• Purity: 95%