4-(ethylamino)benzonitrile

• ChemBase ID: 257929
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N#Cc1ccc(NCC)cc1
• Canonical SMILES: CCNc1ccc(cc1)C#N
• InChI: InChI=1S/C9H10N2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,11H,2H2,1H3
• InChIKey: SDEKOWFEFINMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)benzonitrile
• IUPAC Traditional name: 4-(ethylamino)benzonitrile
• Synonyms: 4-(ethylamino)benzonitrile

Database IDs

• CAS Number: 4714-63-0
• MDL Number: MFCD11135503
• PubChem SID: 164313839
• PubChem CID: 23293093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6583037
• LogD (pH = 7.4): 1.6589202
• Log P: 1.658928
• Molar Refractivity: 46.722 cm^3
• Polarizability: 16.989235 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%; 95+%