2-N-propylpyridine-2,3-diamine

• ChemBase ID: 49278
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(ncccc1N)NCCC
• Canonical SMILES: CCCNc1ncccc1N
• InChI: InChI=1S/C8H13N3/c1-2-5-10-8-7(9)4-3-6-11-8/h3-4,6H,2,5,9H2,1H3,(H,10,11)
• InChIKey: QLIOGACEAYALGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-propylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-propylpyridine-2,3-diamine
• Synonyms: N2-Propyl-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD08692148
• PubChem SID: 162054041
• PubChem CID: 20721213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41904014
• LogD (pH = 7.4): 0.6675143
• Log P: 0.87321347
• Molar Refractivity: 48.3814 cm^3
• Polarizability: 17.233608 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