({3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl}methyl)(ethyl)amine hydrochloride

• ChemBase ID: 275456
• Molecular Formular: C19H26ClNO
• Molecular Mass: 319.86884
• Monoisotopic Mass: 319.17029214
• SMILES: c1(c(cc(cc1C)CNCC)C)OCc1c(C)cccc1.Cl
• Canonical SMILES: CCNCc1cc(C)c(c(c1)C)OCc1ccccc1C.Cl
• InChI: InChI=1S/C19H25NO.ClH/c1-5-20-12-17-10-15(3)19(16(4)11-17)21-13-18-9-7-6-8-14(18)2;/h6-11,20H,5,12-13H2,1-4H3;1H
• InChIKey: YHJDOQGJTJZNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl}methyl)(ethyl)amine hydrochloride
• IUPAC Traditional name: ({3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl}methyl)(ethyl)amine hydrochloride
• Synonyms: ({3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl}methyl)(ethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD18917361
• PubChem SID: 164331366
• PubChem CID: 53529192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7936883
• LogD (pH = 7.4): 2.6918874
• Log P: 4.9954686
• Molar Refractivity: 90.254 cm^3
• Polarizability: 34.844486 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 5.173

Product Information

• Purity: 95%