2,5-dimethyl-N-[(2-propoxyphenyl)methyl]aniline

• ChemBase ID: 28946
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: c1(NCc2c(OCCC)cccc2)c(ccc(c1)C)C
• Canonical SMILES: CCCOc1ccccc1CNc1cc(C)ccc1C
• InChI: InChI=1S/C18H23NO/c1-4-11-20-18-8-6-5-7-16(18)13-19-17-12-14(2)9-10-15(17)3/h5-10,12,19H,4,11,13H2,1-3H3
• InChIKey: IXEICUJJWVZHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[(2-propoxyphenyl)methyl]aniline
• IUPAC Traditional name: 2,5-dimethyl-N-[(2-propoxyphenyl)methyl]aniline
• Synonyms: 2,5-Dimethyl-N-(2-propoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687616
• PubChem SID: 160992253
• PubChem CID: 28308108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9093304
• LogD (pH = 7.4): 4.9188757
• Log P: 4.9189987
• Molar Refractivity: 86.6826 cm^3
• Polarizability: 32.678635 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false