1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine hydrochloride

• ChemBase ID: 249197
• Molecular Formular: C14H23ClN2O2
• Molecular Mass: 286.79762
• Monoisotopic Mass: 286.14480567
• SMILES: c1(cc(c(cc1C)OC)OC)CN1CCNCC1.Cl
• Canonical SMILES: COc1cc(CN2CCNCC2)c(cc1OC)C.Cl
• InChI: InChI=1S/C14H22N2O2.ClH/c1-11-8-13(17-2)14(18-3)9-12(11)10-16-6-4-15-5-7-16;/h8-9,15H,4-7,10H2,1-3H3;1H
• InChIKey: GKLGCLQJKXFCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(4,5-dimethoxy-2-methylbenzyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD08445286
• PubChem SID: 164305107
• PubChem CID: 43810436

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5732253
• LogD (pH = 7.4): -0.24895498
• Log P: 1.5767931
• Molar Refractivity: 73.3237 cm^3
• Polarizability: 28.658278 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%
• Salt Data: HCl