3-[(3,4-dimethoxyphenyl)amino]propanenitrile

• ChemBase ID: 279394
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N#CCCNc1cc(c(cc1)OC)OC
• Canonical SMILES: N#CCCNc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H14N2O2/c1-14-10-5-4-9(8-11(10)15-2)13-7-3-6-12/h4-5,8,13H,3,7H2,1-2H3
• InChIKey: HNFZQODSVCQBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)amino]propanenitrile
• Synonyms: 3-[(3,4-dimethoxyphenyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD11102003
• PubChem SID: 164335304
• PubChem CID: 39241188

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7546275
• LogD (pH = 7.4): 0.9013918
• Log P: 0.9036263
• Molar Refractivity: 58.9415 cm^3
• Polarizability: 21.877037 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%