cyano[(4-methylphenyl)methyl]amine

• ChemBase ID: 59075
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: C(#N)NCc1ccc(cc1)C
• Canonical SMILES: N#CNCc1ccc(cc1)C
• InChI: InChI=1S/C9H10N2/c1-8-2-4-9(5-3-8)6-11-7-10/h2-5,11H,6H2,1H3
• InChIKey: AORXOALXSRJQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano[(4-methylphenyl)methyl]amine
• IUPAC Traditional name: cyano[(4-methylphenyl)methyl]amine
• Synonyms: (4-Methylbenzyl)cyanamide

Database IDs

• MDL Number: MFCD16767999
• PubChem SID: 162063838
• PubChem CID: 51342143

CALCULATED PROPERTIES

• Acid pKa: 10.721763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0255325
• LogD (pH = 7.4): 2.0255325
• Log P: 2.0255325
• Molar Refractivity: 45.3061 cm^3
• Polarizability: 16.753468 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false