6-chloro-1-N,1-N-dipropylbenzene-1,2-diamine

• ChemBase ID: 47618
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: c1(N(CCC)CCC)c(N)cccc1Cl
• Canonical SMILES: CCCN(c1c(N)cccc1Cl)CCC
• InChI: InChI=1S/C12H19ClN2/c1-3-8-15(9-4-2)12-10(13)6-5-7-11(12)14/h5-7H,3-4,8-9,14H2,1-2H3
• InChIKey: SCRACGRDYVYVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-N,1-N-dipropylbenzene-1,2-diamine
• IUPAC Traditional name: 6-chloro-1-N,1-N-dipropylbenzene-1,2-diamine
• Synonyms: 3-Chloro-N~2~,N~2~-dipropyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD09050171
• PubChem SID: 162052381
• PubChem CID: 16777706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6103249
• LogD (pH = 7.4): 3.615009
• Log P: 3.6150692
• Molar Refractivity: 68.537 cm^3
• Polarizability: 25.52342 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