3-[(methylamino)methyl]benzonitrile

• ChemBase ID: 255514
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N#Cc1cc(CNC)ccc1
• Canonical SMILES: CNCc1cccc(c1)C#N
• InChI: InChI=1S/C9H10N2/c1-11-7-9-4-2-3-8(5-9)6-10/h2-5,11H,7H2,1H3
• InChIKey: KBRCDVSFCMVQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylamino)methyl]benzonitrile
• IUPAC Traditional name: 3-[(methylamino)methyl]benzonitrile
• Synonyms: 3-[(methylamino)methyl]benzonitrile; 3-(methylaminomethyl)benzonitrile

Database IDs

• CAS Number: 90389-96-1
• MDL Number: MFCD09731650
• PubChem SID: 164311424
• PubChem CID: 457595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.776124
• LogD (pH = 7.4): -0.63592315
• Log P: 1.3876908
• Molar Refractivity: 45.0276 cm^3
• Polarizability: 17.385092 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%; 97%