3-[(2,3-dimethylphenyl)amino]propanenitrile

• ChemBase ID: 232545
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CCCNc1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(NCCC#N)cccc1C
• InChI: InChI=1S/C11H14N2/c1-9-5-3-6-11(10(9)2)13-8-4-7-12/h3,5-6,13H,4,8H2,1-2H3
• InChIKey: XUIZSHFDUYDHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dimethylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2,3-dimethylphenyl)amino]propanenitrile
• Synonyms: 3-[(2,3-dimethylphenyl)amino]propanenitrile

Database IDs

• CAS Number: 36034-59-0
• MDL Number: MFCD04617224
• PubChem SID: 164288455
• PubChem CID: 3707574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.203072
• LogD (pH = 7.4): 2.2452464
• Log P: 2.2458117
• Molar Refractivity: 56.0975 cm^3
• Polarizability: 20.37312 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%