methyl[2-(2-methylphenoxy)ethyl]amine hydrochloride

• ChemBase ID: 15325
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1(c(C)cccc1)OCCNC.Cl
• Canonical SMILES: CNCCOc1ccccc1C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-9-5-3-4-6-10(9)12-8-7-11-2;/h3-6,11H,7-8H2,1-2H3;1H
• InChIKey: CHTFUBDQHBEABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(2-methylphenoxy)ethyl]amine hydrochloride
• IUPAC Traditional name: methyl[2-(2-methylphenoxy)ethyl]amine hydrochloride
• Synonyms: N-Methyl-2-(2-methylphenoxy)-1-ethanamine hydrochloride

Database IDs

• MDL Number: MFCD08447199
• PubChem SID: 160978632
• PubChem CID: 17178031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2117474
• LogD (pH = 7.4): -0.13520443
• Log P: 1.9645926
• Molar Refractivity: 50.2868 cm^3
• Polarizability: 19.83874 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false