[(3-ethylphenyl)amino]carbonitrile

• ChemBase ID: 235963
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: C(#N)Nc1cc(ccc1)CC
• Canonical SMILES: N#CNc1cccc(c1)CC
• InChI: InChI=1S/C9H10N2/c1-2-8-4-3-5-9(6-8)11-7-10/h3-6,11H,2H2,1H3
• InChIKey: YVJXKCCZOVMOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethylphenyl)amino]carbonitrile
• IUPAC Traditional name: (3-ethylphenyl)aminocarbonitrile
• Synonyms: [(3-ethylphenyl)amino]carbonitrile

Database IDs

• MDL Number: MFCD16767998
• PubChem SID: 164291873
• PubChem CID: 10012043

CALCULATED PROPERTIES

• Acid pKa: 18.817524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3845305
• LogD (pH = 7.4): 2.3845305
• Log P: 2.3845305
• Molar Refractivity: 46.8529 cm^3
• Polarizability: 16.75264 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.913

Product Information

• Purity: 95%