2-N-butylpyridine-2,3-diamine

• ChemBase ID: 49304
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(ncccc1N)NCCCC
• Canonical SMILES: CCCCNc1ncccc1N
• InChI: InChI=1S/C9H15N3/c1-2-3-6-11-9-8(10)5-4-7-12-9/h4-5,7H,2-3,6,10H2,1H3,(H,11,12)
• InChIKey: NQPVPVUORROSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-butylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-butylpyridine-2,3-diamine
• Synonyms: N2-Butyl-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD11101082
• PubChem SID: 162054067
• PubChem CID: 28818358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.025564533
• LogD (pH = 7.4): 1.11212
• Log P: 1.3177822
• Molar Refractivity: 52.9824 cm^3
• Polarizability: 19.077103 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false