2-chloro-1-N,1-N-diethylbenzene-1,4-diamine

• ChemBase ID: 47738
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: c1(c(ccc(c1)N)N(CC)CC)Cl
• Canonical SMILES: CCN(c1ccc(cc1Cl)N)CC
• InChI: InChI=1S/C10H15ClN2/c1-3-13(4-2)10-6-5-8(12)7-9(10)11/h5-7H,3-4,12H2,1-2H3
• InChIKey: JLPRWBZGPHCRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-N,1-N-diethylbenzene-1,4-diamine
• IUPAC Traditional name: 2-chloro-1-N,1-N-diethylbenzene-1,4-diamine
• Synonyms: 2-Chloro-N~1~,N~1~-diethyl-1,4-benzenediamine; (4-amino-2-chlorophenyl)diethylamine

Database IDs

• CAS Number: 68155-76-0
• MDL Number: MFCD00460501
• PubChem SID: 162052501
• PubChem CID: 109674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3845875
• LogD (pH = 7.4): 2.5671148
• Log P: 2.5700243
• Molar Refractivity: 59.489 cm^3
• Polarizability: 21.837982 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false