2-ethyl-6-methyl-N-{[3-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 29214
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: N(c1c(cccc1CC)C)Cc1cc(OC(C)C)ccc1
• Canonical SMILES: CCc1cccc(c1NCc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C19H25NO/c1-5-17-10-6-8-15(4)19(17)20-13-16-9-7-11-18(12-16)21-14(2)3/h6-12,14,20H,5,13H2,1-4H3
• InChIKey: WZYUSWDAMFWGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-N-{[3-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-ethyl-N-[(3-isopropoxyphenyl)methyl]-6-methylaniline
• Synonyms: 2-Ethyl-N-(3-isopropoxybenzyl)-6-methylaniline

Database IDs

• MDL Number: MFCD10687832
• PubChem SID: 160992521
• PubChem CID: 28308485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.250448
• LogD (pH = 7.4): 5.2575293
• Log P: 5.2576203
• Molar Refractivity: 91.1784 cm^3
• Polarizability: 34.524464 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false