2-(methylamino)-2-(naphthalen-1-yl)acetonitrile

• ChemBase ID: 258127
• Molecular Formular: C13H12N2
• Molecular Mass: 196.24778
• Monoisotopic Mass: 196.10004839
• SMILES: c1(c2c(ccc1)cccc2)C(C#N)NC
• Canonical SMILES: CNC(c1cccc2c1cccc2)C#N
• InChI: InChI=1S/C13H12N2/c1-15-13(9-14)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13,15H,1H3
• InChIKey: BRNHFUNFIKDOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-2-(naphthalen-1-yl)acetonitrile
• IUPAC Traditional name: 2-(methylamino)-2-(naphthalen-1-yl)acetonitrile
• Synonyms: (methylamino)(1-naphthyl)acetonitrile

Database IDs

• MDL Number: MFCD11186504
• PubChem SID: 164314037
• PubChem CID: 13979608

CALCULATED PROPERTIES

• Acid pKa: 15.517213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0015447
• LogD (pH = 7.4): 2.2643292
• Log P: 2.2689598
• Molar Refractivity: 60.5654 cm^3
• Polarizability: 24.83377 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%