3-[4-(dimethylamino)phenyl]propanenitrile

• ChemBase ID: 118359
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CCCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CCC#N)C
• InChI: InChI=1S/C11H14N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h5-8H,3-4H2,1-2H3
• InChIKey: AESISFUKUXEHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]propanenitrile
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]propanenitrile
• Synonyms: 3-[4-(dimethylamino)phenyl]propanenitrile

Database IDs

• MDL Number: MFCD11987109
• PubChem SID: 162102537
• PubChem CID: 11206066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1201744
• LogD (pH = 7.4): 2.22012
• Log P: 2.2215555
• Molar Refractivity: 55.3745 cm^3
• Polarizability: 20.528425 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.657

Product Information

• Purity: 95+%