1-N,1-N-bis(prop-2-en-1-yl)benzene-1,2-diamine

• ChemBase ID: 47590
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: c1(N(CC=C)CC=C)c(N)cccc1
• Canonical SMILES: C=CCN(c1ccccc1N)CC=C
• InChI: InChI=1S/C12H16N2/c1-3-9-14(10-4-2)12-8-6-5-7-11(12)13/h3-8H,1-2,9-10,13H2
• InChIKey: AHICUTRJVMMDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-bis(prop-2-en-1-yl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-bis(prop-2-en-1-yl)benzene-1,2-diamine
• Synonyms: N~1~,N~1~-diallyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD13561441
• PubChem SID: 162052353
• PubChem CID: 10997790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6933475
• LogD (pH = 7.4): 2.7145858
• Log P: 2.7148633
• Molar Refractivity: 63.5124 cm^3
• Polarizability: 23.224783 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false