2-N-(2-methylpropyl)pyridine-2,3-diamine

• ChemBase ID: 49457
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(NCC(C)C)ncccc1N
• Canonical SMILES: CC(CNc1ncccc1N)C
• InChI: InChI=1S/C9H15N3/c1-7(2)6-12-9-8(10)4-3-5-11-9/h3-5,7H,6,10H2,1-2H3,(H,11,12)
• InChIKey: ILBOFJASPFHCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2-methylpropyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(2-methylpropyl)pyridine-2,3-diamine
• Synonyms: N2-Isobutyl-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD10694689
• PubChem SID: 162054220
• PubChem CID: 26790405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05307763
• LogD (pH = 7.4): 1.0335013
• Log P: 1.2381862
• Molar Refractivity: 52.853 cm^3
• Polarizability: 19.077095 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