3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propanenitrile

• ChemBase ID: 34337
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(c(cc(cc1)CCNCCC#N)OC)OC
• Canonical SMILES: N#CCCNCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H18N2O2/c1-16-12-5-4-11(10-13(12)17-2)6-9-15-8-3-7-14/h4-5,10,15H,3,6,8-9H2,1-2H3
• InChIKey: ADBWWKCONMODJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propanenitrile
• Synonyms: 3-{[2-(3,4-Dimethoxyphenyl)ethyl]-amino}propanenitrile; 3-[(3,4-dimethoxyphenethyl)amino]propanenitrile

Database IDs

• CAS Number: 55982-97-3
• MDL Number: MFCD00121810
• PubChem SID: 160997644
• PubChem CID: 2777380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93109906
• LogD (pH = 7.4): 0.7690762
• Log P: 1.2778583
• Molar Refractivity: 66.7507 cm^3
• Polarizability: 25.861116 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false