1-(4-aminophenyl)cyclopentane-1-carbonitrile

• ChemBase ID: 122967
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: N#CC1(c2ccc(N)cc2)CCCC1
• Canonical SMILES: N#CC1(CCCC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H14N2/c13-9-12(7-1-2-8-12)10-3-5-11(14)6-4-10/h3-6H,1-2,7-8,14H2
• InChIKey: GIBAIULVBOBDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(4-aminophenyl)cyclopentane-1-carbonitrile
• Synonyms: 1-(4-aminophenyl)cyclopentanecarbonitrile

Database IDs

• CAS Number: 115279-73-7
• MDL Number: MFCD00807534
• PubChem SID: 162217320
• PubChem CID: 767958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.341503
• LogD (pH = 7.4): 2.3641326
• Log P: 2.364429
• Molar Refractivity: 57.5206 cm^3
• Polarizability: 21.635931 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true