4-butoxy-N-[(2-propoxyphenyl)methyl]aniline

• ChemBase ID: 29285
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: c1(CNc2ccc(cc2)OCCCC)c(OCCC)cccc1
• Canonical SMILES: CCCCOc1ccc(cc1)NCc1ccccc1OCCC
• InChI: InChI=1S/C20H27NO2/c1-3-5-15-22-19-12-10-18(11-13-19)21-16-17-8-6-7-9-20(17)23-14-4-2/h6-13,21H,3-5,14-16H2,1-2H3
• InChIKey: VNUJCHAOKUSPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-N-[(2-propoxyphenyl)methyl]aniline
• IUPAC Traditional name: 4-butoxy-N-[(2-propoxyphenyl)methyl]aniline
• Synonyms: 4-Butoxy-N-(2-propoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687891
• PubChem SID: 160992592
• PubChem CID: 28308583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.970515
• LogD (pH = 7.4): 5.057159
• Log P: 5.058384
• Molar Refractivity: 96.937 cm^3
• Polarizability: 37.170113 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false