[1-(2,5-dimethylphenyl)ethyl](methyl)amine hydrochloride

• ChemBase ID: 277277
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: c1(c(ccc(c1)C)C)C(NC)C.Cl
• Canonical SMILES: CNC(c1cc(C)ccc1C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-8-5-6-9(2)11(7-8)10(3)12-4;/h5-7,10,12H,1-4H3;1H
• InChIKey: VKMNDPUVMLFDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,5-dimethylphenyl)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: [1-(2,5-dimethylphenyl)ethyl](methyl)amine hydrochloride
• Synonyms: [1-(2,5-dimethylphenyl)ethyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD19686403
• PubChem SID: 164333187
• PubChem CID: 54594590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.23411423
• LogD (pH = 7.4): 0.59201986
• Log P: 2.9750125
• Molar Refractivity: 53.8072 cm^3
• Polarizability: 20.972618 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.767

Product Information

• Purity: 95%