3-[(4-methoxyphenyl)amino]propanenitrile

• ChemBase ID: 231277
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#CCCNc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NCCC#N
• InChI: InChI=1S/C10H12N2O/c1-13-10-5-3-9(4-6-10)12-8-2-7-11/h3-6,12H,2,8H2,1H3
• InChIKey: SUFDSOYDJABSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(4-methoxyphenyl)amino]propanenitrile
• Synonyms: 3-(4-Methoxy-phenylamino)-propionitrile

Database IDs

• CAS Number: 33141-33-2
• MDL Number: MFCD00126786
• PubChem SID: 164287187
• PubChem CID: 2315343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75589377
• LogD (pH = 7.4): 1.0557395
• Log P: 1.0612975
• Molar Refractivity: 52.4783 cm^3
• Polarizability: 19.349585 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%