2-(2,5-dimethylphenyl)-5-methylmorpholine hydrochloride

• ChemBase ID: 282798
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(C2OCC(NC2)C)c(ccc(c1)C)C.Cl
• Canonical SMILES: CC1COC(CN1)c1cc(C)ccc1C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-9-4-5-10(2)12(6-9)13-7-14-11(3)8-15-13;/h4-6,11,13-14H,7-8H2,1-3H3;1H
• InChIKey: AKDAOSWWAJYLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-5-methylmorpholine hydrochloride
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-5-methylmorpholine hydrochloride
• Synonyms: 2-(2,5-dimethylphenyl)-5-methylmorpholine hydrochloride

Database IDs

• MDL Number: MFCD20441677
• PubChem SID: 180668329
• PubChem CID: 54595523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18335822
• LogD (pH = 7.4): 1.9067049
• Log P: 2.8162792
• Molar Refractivity: 62.5519 cm^3
• Polarizability: 24.567848 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 2.617

Product Information

• Purity: 95%