2-methoxy-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline

• ChemBase ID: 29131
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N(c1c(OC)cccc1)Cc1cc(OCCC(C)C)ccc1
• Canonical SMILES: COc1ccccc1NCc1cccc(c1)OCCC(C)C
• InChI: InChI=1S/C19H25NO2/c1-15(2)11-12-22-17-8-6-7-16(13-17)14-20-18-9-4-5-10-19(18)21-3/h4-10,13,15,20H,11-12,14H2,1-3H3
• InChIKey: MRLVPRUXQFFPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-methoxy-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline
• Synonyms: N-[3-(Isopentyloxy)benzyl]-2-methoxyaniline

Database IDs

• MDL Number: MFCD10687759
• PubChem SID: 160992438
• PubChem CID: 28308379

CALCULATED PROPERTIES

• Acid pKa: 19.042606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4414973
• LogD (pH = 7.4): 4.4657545
• Log P: 4.4660726
• Molar Refractivity: 92.213 cm^3
• Polarizability: 35.326633 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false