3-[(3-methoxyphenyl)amino]propanenitrile

• ChemBase ID: 231271
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#CCCNc1cc(OC)ccc1
• Canonical SMILES: N#CCCNc1cccc(c1)OC
• InChI: InChI=1S/C10H12N2O/c1-13-10-5-2-4-9(8-10)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3
• InChIKey: SJJLNXJJMNKZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26424-07-7
• MDL Number: MFCD00667572
• PubChem SID: 164287181
• PubChem CID: 2302549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.046858
• LogD (pH = 7.4): 1.0611128
• Log P: 1.0612975
• Molar Refractivity: 52.4783 cm^3
• Polarizability: 19.350763 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%