3-[3-(dimethylamino)propoxy]benzonitrile

• ChemBase ID: 101411
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N#Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C12H16N2O/c1-14(2)7-4-8-15-12-6-3-5-11(9-12)10-13/h3,5-6,9H,4,7-8H2,1-2H3
• InChIKey: GXMUQXKOVKMYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propoxy]benzonitrile
• IUPAC Traditional name: 3-[3-(dimethylamino)propoxy]benzonitrile
• Synonyms: 3-[3-(dimethylamino)propoxy]benzonitrile

Database IDs

• CAS Number: 209538-81-8
• MDL Number: MFCD09064991
• PubChem SID: 162087537
• PubChem CID: 20991220

CALCULATED PROPERTIES

• H Acceptors: 3
• 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: 23.574442 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%