4-chloro-2-(cyclopentylamino)benzonitrile

• ChemBase ID: 270184
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: c1(c(C#N)ccc(c1)Cl)NC1CCCC1
• Canonical SMILES: N#Cc1ccc(cc1NC1CCCC1)Cl
• InChI: InChI=1S/C12H13ClN2/c13-10-6-5-9(8-14)12(7-10)15-11-3-1-2-4-11/h5-7,11,15H,1-4H2
• InChIKey: GDINXPGWWLFMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(cyclopentylamino)benzonitrile
• IUPAC Traditional name: 4-chloro-2-(cyclopentylamino)benzonitrile
• Synonyms: 4-chloro-2-(cyclopentylamino)benzonitrile

Database IDs

• MDL Number: MFCD12118942
• PubChem SID: 164326094
• PubChem CID: 43681510

CALCULATED PROPERTIES

• Acid pKa: 17.44637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2600431
• LogD (pH = 7.4): 3.2608564
• Log P: 3.2608666
• Molar Refractivity: 63.1914 cm^3
• Polarizability: 23.64144 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.067

Product Information

• Purity: 95%