2-[(2-methylpropyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 33898
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(c(C#N)cccn1)NCC(C)C
• Canonical SMILES: N#Cc1cccnc1NCC(C)C
• InChI: InChI=1S/C10H13N3/c1-8(2)7-13-10-9(6-11)4-3-5-12-10/h3-5,8H,7H2,1-2H3,(H,12,13)
• InChIKey: MWUZXVOXGCWJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(2-methylpropyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-(Isobutylamino)nicotinonitrile

Database IDs

• MDL Number: MFCD09455267
• PubChem SID: 160997205
• PubChem CID: 12818652

CALCULATED PROPERTIES

• Acid pKa: 18.622866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.921789
• LogD (pH = 7.4): 1.9231905
• Log P: 1.9232084
• Molar Refractivity: 53.8742 cm^3
• Polarizability: 19.768015 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false