1-N,1-N-diethyl-2-methylbenzene-1,4-diamine hydrochloride

• ChemBase ID: 288376
• Molecular Formular: C11H19ClN2
• Molecular Mass: 214.73496
• Monoisotopic Mass: 214.1236763
• SMILES: Nc1ccc(N(CC)CC)c(C)c1.Cl
• Canonical SMILES: CCN(c1ccc(cc1C)N)CC.Cl
• InChI: InChI=1S/C11H18N2.ClH/c1-4-13(5-2)11-7-6-10(12)8-9(11)3;/h6-8H,4-5,12H2,1-3H3;1H
• InChIKey: GGNBJSVFJUWEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-2-methylbenzene-1,4-diamine hydrochloride
• IUPAC Traditional name: 1-N,1-N-diethyl-2-methylbenzene-1,4-diamine hydrochloride
• Synonyms: N1,N1-Diethyl-2-methylbenzene-1,4-diamine hydrochloride

Database IDs

• CAS Number: 2051-79-8
• MDL Number: MFCD00035466
• PubChem SID: 180673907
• PubChem CID: 14367846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31851298
• LogD (pH = 7.4): 1.988179
• Log P: 2.479401
• Molar Refractivity: 59.7254 cm^3
• Polarizability: 21.762445 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%