3-(prop-2-en-1-yl)benzene-1,2-diamine

• ChemBase ID: 50330
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c1(c(N)cccc1CC=C)N
• Canonical SMILES: Nc1c(CC=C)cccc1N
• InChI: InChI=1S/C9H12N2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6H,1,4,10-11H2
• InChIKey: VEMJTFKCHDTFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)benzene-1,2-diamine
• IUPAC Traditional name: 3-(prop-2-en-1-yl)benzene-1,2-diamine
• Synonyms: 2-Allyl-6-aminophenylamine

Database IDs

• MDL Number: MFCD13562931
• PubChem SID: 162055093
• PubChem CID: 15206726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3811473
• LogD (pH = 7.4): 1.4135355
• Log P: 1.4139646
• Molar Refractivity: 49.7461 cm^3
• Polarizability: 17.915829 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false