[2-(3,5-dimethylphenoxy)ethyl](methyl)amine

• ChemBase ID: 251375
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(cc(cc(c1)C)C)OCCNC
• Canonical SMILES: CNCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H17NO/c1-9-6-10(2)8-11(7-9)13-5-4-12-3/h6-8,12H,4-5H2,1-3H3
• InChIKey: RLZQQSQHDIDQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethylphenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(3,5-dimethylphenoxy)ethyl](methyl)amine
• Synonyms: 2-(3,5-dimethylphenoxy)-N-methylethanamine; N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylamine

Database IDs

• CAS Number: 875159-76-5
• MDL Number: MFCD07838456
• PubChem SID: 164307285
• PubChem CID: 7131755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69746745
• LogD (pH = 7.4): 0.38382035
• Log P: 2.478014
• Molar Refractivity: 55.328 cm^3
• Polarizability: 21.604223 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%