1-N,1-N,3-N-trimethylbenzene-1,3-diamine dihydrochloride

• ChemBase ID: 240439
• Molecular Formular: C9H16Cl2N2
• Molecular Mass: 223.14274
• Monoisotopic Mass: 222.06905388
• SMILES: c1(cc(NC)ccc1)N(C)C.Cl.Cl
• Canonical SMILES: CNc1cccc(c1)N(C)C.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-10-8-5-4-6-9(7-8)11(2)3;;/h4-7,10H,1-3H3;2*1H
• InChIKey: OHFODVBYLPXOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N,3-N-trimethylbenzene-1,3-diamine dihydrochloride
• IUPAC Traditional name: 1-N,1-N,3-N-trimethylbenzene-1,3-diamine dihydrochloride
• Synonyms: 1-N,1-N,3-N-trimethylbenzene-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD22392144
• PubChem SID: 164296349
• PubChem CID: 70555698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.308996
• LogD (pH = 7.4): 1.5499383
• Log P: 1.5540679
• Molar Refractivity: 50.6804 cm^3
• Polarizability: 18.150854 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%