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

• ChemBase ID: 269921
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c1(nc2c(n1CCCc1ccccc1)cccc2)N
• Canonical SMILES: Nc1nc2c(n1CCCc1ccccc1)cccc2
• InChI: InChI=1S/C16H17N3/c17-16-18-14-10-4-5-11-15(14)19(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H2,17,18)
• InChIKey: DLDXZUAAPRACGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12868674
• PubChem SID: 164325831
• PubChem CID: 50989705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.404913
• LogD (pH = 7.4): 3.2014
• Log P: 3.7962072
• Molar Refractivity: 78.0075 cm^3
• Polarizability: 30.819353 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.772

Product Information

• Purity: 95%