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

• ChemBase ID: 47636
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: c1(c(ccc(c1)Cl)N(CC=C)CC=C)N
• Canonical SMILES: C=CCN(c1ccc(cc1N)Cl)CC=C
• InChI: InChI=1S/C12H15ClN2/c1-3-7-15(8-4-2)12-6-5-10(13)9-11(12)14/h3-6,9H,1-2,7-8,14H2
• InChIKey: KMBAPPQHIYMGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,2-diamine
• Synonyms: N~1~,N~1~-diallyl-4-chloro-1,2-benzenediamine

Database IDs

• MDL Number: MFCD13561447
• PubChem SID: 162052399
• PubChem CID: 56831513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.316491
• LogD (pH = 7.4): 3.3188775
• Log P: 3.318908
• Molar Refractivity: 68.3172 cm^3
• Polarizability: 25.028162 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