3-[(propan-2-yl)amino]benzonitrile

• ChemBase ID: 267061
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#Cc1cc(NC(C)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(C)C
• InChI: InChI=1S/C10H12N2/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8,12H,1-2H3
• InChIKey: SSHDQOKWUBCYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)amino]benzonitrile
• IUPAC Traditional name: 3-(isopropylamino)benzonitrile
• Synonyms: 3-(propan-2-ylamino)benzonitrile

Database IDs

• MDL Number: MFCD11144762
• PubChem SID: 164322971
• PubChem CID: 23390734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0646987
• LogD (pH = 7.4): 2.0753653
• Log P: 2.075503
• Molar Refractivity: 51.1408 cm^3
• Polarizability: 18.835852 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%