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

• ChemBase ID: 29238
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1(c(cc(cc1C)OCCNCC)C)Cl
• Canonical SMILES: CCNCCOc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C12H18ClNO/c1-4-14-5-6-15-11-7-9(2)12(13)10(3)8-11/h7-8,14H,4-6H2,1-3H3
• InChIKey: BXVBZNQPWRPWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687856
• PubChem SID: 160992545
• PubChem CID: 28308517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25361717
• LogD (pH = 7.4): 1.2768841
• Log P: 3.4388666
• Molar Refractivity: 64.8814 cm^3
• Polarizability: 25.279106 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false