N-[2-(4-methoxyphenoxy)propyl]-2,5-dimethylaniline

• ChemBase ID: 28943
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(NCC(Oc2ccc(cc2)OC)C)c(ccc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)OC(CNc1cc(C)ccc1C)C
• InChI: InChI=1S/C18H23NO2/c1-13-5-6-14(2)18(11-13)19-12-15(3)21-17-9-7-16(20-4)8-10-17/h5-11,15,19H,12H2,1-4H3
• InChIKey: HDAZEZOTEIRNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenoxy)propyl]-2,5-dimethylaniline
• IUPAC Traditional name: N-[2-(4-methoxyphenoxy)propyl]-2,5-dimethylaniline
• Synonyms: N-[2-(4-Methoxyphenoxy)propyl]-2,5-dimethylaniline

Database IDs

• MDL Number: MFCD10687613
• PubChem SID: 160992250
• PubChem CID: 46736179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3544517
• LogD (pH = 7.4): 4.3755445
• Log P: 4.37582
• Molar Refractivity: 87.7684 cm^3
• Polarizability: 33.325386 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false