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

• ChemBase ID: 28921
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(NCCc2ccc(cc2)OC)cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CCNc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H21NO/c1-13-10-14(2)12-16(11-13)18-9-8-15-4-6-17(19-3)7-5-15/h4-7,10-12,18H,8-9H2,1-3H3
• InChIKey: UUGUMIPYDWENKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylaniline
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylaniline
• Synonyms: N-(4-Methoxyphenethyl)-3,5-dimethylaniline

Database IDs

• MDL Number: MFCD03211146
• PubChem SID: 160992228
• PubChem CID: 23741464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.187447
• LogD (pH = 7.4): 4.3262377
• Log P: 4.3283296
• Molar Refractivity: 82.165 cm^3
• Polarizability: 30.754831 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