4-amino-3-(propan-2-yl)benzonitrile

• ChemBase ID: 796229
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1(cc(c(cc1)N)C(C)C)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)C(C)C)N
• InChI: InChI=1S/C10H12N2/c1-7(2)9-5-8(6-11)3-4-10(9)12/h3-5,7H,12H2,1-2H3
• InChIKey: HRHVMROOMAZPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(propan-2-yl)benzonitrile
• IUPAC Traditional name: 4-amino-3-isopropylbenzonitrile
• Synonyms: 4-amino-3-isopropylbenzonitrile

Database IDs

• CAS Number: 184163-18-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2453837
• LogD (pH = 7.4): 2.2454247
• Log P: 2.2454252
• Molar Refractivity: 50.6708 cm^3
• Polarizability: 18.754824 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%