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

• ChemBase ID: 250875
• Molecular Formular: C10H16Cl2N2
• Molecular Mass: 235.15344
• Monoisotopic Mass: 234.06905388
• SMILES: c1(c(ccc(c1)Cl)N(CC)CC)N.Cl
• Canonical SMILES: CCN(c1ccc(cc1N)Cl)CC.Cl
• InChI: InChI=1S/C10H15ClN2.ClH/c1-3-13(4-2)10-6-5-8(11)7-9(10)12;/h5-7H,3-4,12H2,1-2H3;1H
• InChIKey: OCYKEOJZYYRKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N,1-N-diethylbenzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 4-chloro-1-N,1-N-diethylbenzene-1,2-diamine hydrochloride
• Synonyms: N-(2-amino-4-chlorophenyl)-N,N-diethylamine hydrochloride

Database IDs

• MDL Number: MFCD07690601
• PubChem SID: 164306785
• PubChem CID: 16268810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5044055
• LogD (pH = 7.4): 2.5691333
• Log P: 2.5700243
• Molar Refractivity: 59.489 cm^3
• Polarizability: 21.823528 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%
• Salt Data: HCl