3-(butan-2-yloxy)-N-[(3-propoxyphenyl)methyl]aniline

• ChemBase ID: 28747
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: c1c(OC(CC)C)cccc1NCc1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)CNc1cccc(c1)OC(CC)C
• InChI: InChI=1S/C20H27NO2/c1-4-12-22-19-10-6-8-17(13-19)15-21-18-9-7-11-20(14-18)23-16(3)5-2/h6-11,13-14,16,21H,4-5,12,15H2,1-3H3
• InChIKey: LYCWCFHOVPEHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yloxy)-N-[(3-propoxyphenyl)methyl]aniline
• IUPAC Traditional name: N-[(3-propoxyphenyl)methyl]-3-(sec-butoxy)aniline
• Synonyms: 3-(sec-Butoxy)-N-(3-propoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687466
• PubChem SID: 160992054
• PubChem CID: 46736124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0264297
• LogD (pH = 7.4): 5.03034
• Log P: 5.0303903
• Molar Refractivity: 96.7548 cm^3
• Polarizability: 37.170944 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false