4-[3-(dimethylamino)propoxy]benzonitrile

• ChemBase ID: 90558
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: O(c1ccc(cc1)C#N)CCCN(C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1)C#N)C
• InChI: InChI=1S/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3
• InChIKey: XYCJVOUBTBJYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]benzonitrile
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]benzonitrile
• Synonyms: 4-[3-(Dimethylamino)propoxy]benzonitrile 97%; 4-[3-(dimethylamino)propoxy]benzonitrile

Database IDs

• CAS Number: 146440-15-5
• MDL Number: MFCD09064993
• PubChem SID: 162077355
• PubChem CID: 11858362

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -1.5593232
• LogD (pH = 7.4): -0.10269757
• Log P: 1.750275
• Molar Refractivity: 61.1273 cm^3
• Polarizability: 23.573627 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%