3-[(3-chloro-4-methylphenyl)amino]propanenitrile

• ChemBase ID: 229970
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: N#CCCNc1cc(c(cc1)C)Cl
• Canonical SMILES: N#CCCNc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H11ClN2/c1-8-3-4-9(7-10(8)11)13-6-2-5-12/h3-4,7,13H,2,6H2,1H3
• InChIKey: UBLDYMOCUQFPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chloro-4-methylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3-chloro-4-methylphenyl)amino]propanenitrile
• Synonyms: 3-(3-Chloro-4-methyl-phenylamino)-propionitrile

Database IDs

• MDL Number: MFCD03966894
• PubChem SID: 164285880
• PubChem CID: 2392337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2968934
• LogD (pH = 7.4): 2.335914
• Log P: 2.3364348
• Molar Refractivity: 55.8611 cm^3
• Polarizability: 20.463049 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%