4-(propylamino)benzonitrile

• ChemBase ID: 292095
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#Cc1ccc(NCCC)cc1
• Canonical SMILES: CCCNc1ccc(cc1)C#N
• InChI: InChI=1S/C10H12N2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,12H,2,7H2,1H3
• InChIKey: LIXFWOACMYYMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propylamino)benzonitrile
• IUPAC Traditional name: 4-(propylamino)benzonitrile
• Synonyms: 4-(Propylamino)benzonitrile

Database IDs

• CAS Number: 4714-64-1
• MDL Number: MFCD11135495
• PubChem SID: 180677626
• PubChem CID: 22353782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.180684
• LogD (pH = 7.4): 2.1814408
• Log P: 2.1814504
• Molar Refractivity: 51.246 cm^3
• Polarizability: 18.834885 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%