3-[(2-methoxyphenyl)amino]propanenitrile

• ChemBase ID: 229633
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#CCCNc1c(OC)cccc1
• Canonical SMILES: N#CCCNc1ccccc1OC
• InChI: InChI=1S/C10H12N2O/c1-13-10-6-3-2-5-9(10)12-8-4-7-11/h2-3,5-6,12H,4,8H2,1H3
• InChIKey: LUIMFCWRORVFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-methoxyphenyl)amino]propanenitrile
• Synonyms: 3-(2-Methoxy-phenylamino)-propionitrile

Database IDs

• CAS Number: 27472-15-7
• MDL Number: MFCD00460649
• PubChem SID: 164285543
• PubChem CID: 2307096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97880507
• LogD (pH = 7.4): 1.0601547
• Log P: 1.0612975
• Molar Refractivity: 52.4783 cm^3
• Polarizability: 19.351725 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%