2-[3-(dimethylamino)propoxy]benzonitrile

• ChemBase ID: 101416
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N#Cc1c(OCCCN(C)C)cccc1
• Canonical SMILES: N#Cc1ccccc1OCCCN(C)C
• InChI: InChI=1S/C12H16N2O/c1-14(2)8-5-9-15-12-7-4-3-6-11(12)10-13/h3-4,6-7H,5,8-9H2,1-2H3
• InChIKey: IRLARMCZZWFRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propoxy]benzonitrile
• IUPAC Traditional name: 2-[3-(dimethylamino)propoxy]benzonitrile
• Synonyms: 2-[3-(dimethylamino)propoxy]benzonitrile

Database IDs

• CAS Number: 910037-05-7
• MDL Number: MFCD09064997
• PubChem SID: 162086762
• PubChem CID: 2993332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5593231
• LogD (pH = 7.4): -0.102697276
• Log P: 1.750275
• Molar Refractivity: 61.1273 cm^3
• Polarizability: 23.576567 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%