methyl[2-(3-methylphenoxy)ethyl]amine hydrochloride

• ChemBase ID: 15339
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1c(OCCNC)cccc1C.Cl
• Canonical SMILES: CNCCOc1cccc(c1)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-9-4-3-5-10(8-9)12-7-6-11-2;/h3-5,8,11H,6-7H2,1-2H3;1H
• InChIKey: CGTYPXZMIJZFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(3-methylphenoxy)ethyl]amine hydrochloride
• IUPAC Traditional name: methyl[2-(3-methylphenoxy)ethyl]amine hydrochloride
• Synonyms: N-Methyl-2-(3-methylphenoxy)-1-ethanamine hydrochloride; methyl[2-(3-methylphenoxy)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD08727962
• PubChem SID: 160978646
• PubChem CID: 17178061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2104166
• LogD (pH = 7.4): -0.12654454
• Log P: 1.9645926
• Molar Refractivity: 50.2868 cm^3
• Polarizability: 19.837875 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.066

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%