[2-(4-chloro-3,5-dimethylphenoxy)ethyl](methyl)amine

• ChemBase ID: 29251
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c1(c(cc(cc1C)OCCNC)C)Cl
• Canonical SMILES: CNCCOc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C11H16ClNO/c1-8-6-10(14-5-4-13-3)7-9(2)11(8)12/h6-7,13H,4-5H2,1-3H3
• InChIKey: KFBLIIODQAGWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chloro-3,5-dimethylphenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(4-chloro-3,5-dimethylphenoxy)ethyl](methyl)amine
• Synonyms: 2-(4-Chloro-3,5-dimethylphenoxy)-N-methyl-1-ethanamine

Database IDs

• MDL Number: MFCD10687868
• PubChem SID: 160992558
• PubChem CID: 2199810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.092325084
• LogD (pH = 7.4): 0.99493974
• Log P: 3.0820587
• Molar Refractivity: 60.1328 cm^3
• Polarizability: 23.437546 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