2-N-(prop-2-en-1-yl)pyridine-2,3-diamine

• ChemBase ID: 49329
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: c1(ncccc1N)NCC=C
• Canonical SMILES: C=CCNc1ncccc1N
• InChI: InChI=1S/C8H11N3/c1-2-5-10-8-7(9)4-3-6-11-8/h2-4,6H,1,5,9H2,(H,10,11)
• InChIKey: IGEWIVCSXLXNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(prop-2-en-1-yl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(prop-2-en-1-yl)pyridine-2,3-diamine
• Synonyms: N2-Allyl-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD11561637
• PubChem SID: 162054092
• PubChem CID: 28818369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5511895
• LogD (pH = 7.4): 0.53488046
• Log P: 0.72513294
• Molar Refractivity: 48.2715 cm^3
• Polarizability: 16.994137 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