4-(dimethylamino)-2-methylbenzonitrile

• ChemBase ID: 275276
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#Cc1c(cc(N(C)C)cc1)C
• Canonical SMILES: N#Cc1ccc(cc1C)N(C)C
• InChI: InChI=1S/C10H12N2/c1-8-6-10(12(2)3)5-4-9(8)7-11/h4-6H,1-3H3
• InChIKey: AXADDPXGCNTXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-methylbenzonitrile
• IUPAC Traditional name: 4-(dimethylamino)-2-methylbenzonitrile
• Synonyms: 4-(dimethylamino)-2-methylbenzonitrile

Database IDs

• MDL Number: MFCD18917312
• PubChem SID: 164331186
• PubChem CID: 54593614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.45043
• LogD (pH = 7.4): 2.4508026
• Log P: 2.4508073
• Molar Refractivity: 51.2494 cm^3
• Polarizability: 18.755867 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.775

Product Information

• Purity: 95%