2-N-(butan-2-yl)pyridine-2,3-diamine

• ChemBase ID: 49431
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(NC(CC)C)ncccc1N
• Canonical SMILES: CCC(Nc1ncccc1N)C
• InChI: InChI=1S/C9H15N3/c1-3-7(2)12-9-8(10)5-4-6-11-9/h4-7H,3,10H2,1-2H3,(H,11,12)
• InChIKey: XQFFMQOBEOLHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(butan-2-yl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(sec-butyl)pyridine-2,3-diamine
• Synonyms: N2-(sec-Butyl)-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD11186917
• PubChem SID: 162054194
• PubChem CID: 43115314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.009488547
• LogD (pH = 7.4): 1.0958478
• Log P: 1.2897885
• Molar Refractivity: 52.8002 cm^3
• Polarizability: 19.077 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false