1-N,1-N-diethyl-3-methylbenzene-1,4-diamine hydrochloride

• ChemBase ID: 89363
• Molecular Formular: C11H19ClN2
• Molecular Mass: 214.73496
• Monoisotopic Mass: 214.1236763
• SMILES: N(c1cc(c(cc1)N)C)(CC)CC.Cl
• Canonical SMILES: CCN(c1ccc(c(c1)C)N)CC.Cl
• InChI: InChI=1S/C11H18N2.ClH/c1-4-13(5-2)10-6-7-11(12)9(3)8-10;/h6-8H,4-5,12H2,1-3H3;1H
• InChIKey: MPLZNPZPPXERDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-3-methylbenzene-1,4-diamine hydrochloride
• IUPAC Traditional name: 1-N,1-N-diethyl-3-methylbenzene-1,4-diamine hydrochloride
• Synonyms: CD-2; N1,N1-Diethyl-3-methyl-1,4-phenylenediamine hydrochloride; 2-AMINO-5-DIETHYLAMINOTOLUENE HYDROCHLORIDE

Database IDs

• CAS Number: 2051-79-8
• EC Number: 218-130-3
• MDL Number: MFCD00035466
• PubChem SID: 162076243
• PubChem CID: 108623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35864913
• LogD (pH = 7.4): 2.0216608
• Log P: 2.479401
• Molar Refractivity: 59.7254 cm^3
• Polarizability: 21.762386 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250°C

Safety Information

• RTECS: SS9560000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• Risk Statements: R:25-36-43-50/53
• Safety Statements: S:24-26-37-45-60-61

DETAILS

MP Biomedicals - 05205454

MP Biomedicals Rare Chemical collection