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

• ChemBase ID: 29494
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1(c(cc(cc1C)OCCNc1cc(c(cc1)C)C)C)Cl
• Canonical SMILES: Cc1ccc(cc1C)NCCOc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C18H22ClNO/c1-12-5-6-16(9-13(12)2)20-7-8-21-17-10-14(3)18(19)15(4)11-17/h5-6,9-11,20H,7-8H2,1-4H3
• InChIKey: RANOEANPOKFNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688094
• PubChem SID: 160992801
• PubChem CID: 28308828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6852403
• LogD (pH = 7.4): 5.7469573
• Log P: 5.7478037
• Molar Refractivity: 91.7736 cm^3
• Polarizability: 34.338814 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false