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

• ChemBase ID: 47743
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: c1(c(ccc(c1)N)N(CC=C)CC=C)Cl
• Canonical SMILES: C=CCN(c1ccc(cc1Cl)N)CC=C
• InChI: InChI=1S/C12H15ClN2/c1-3-7-15(8-4-2)12-6-5-10(14)9-11(12)13/h3-6,9H,1-2,7-8,14H2
• InChIKey: OJUIXPCQHDEYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561460
• PubChem SID: 162052506
• PubChem CID: 56687070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.160803
• LogD (pH = 7.4): 3.3165078
• Log P: 3.318908
• Molar Refractivity: 68.3172 cm^3
• Polarizability: 25.0429 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