N-[(4-butoxyphenyl)methyl]-2-chloroaniline

• ChemBase ID: 29337
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: N(c1c(Cl)cccc1)Cc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)CNc1ccccc1Cl
• InChI: InChI=1S/C17H20ClNO/c1-2-3-12-20-15-10-8-14(9-11-15)13-19-17-7-5-4-6-16(17)18/h4-11,19H,2-3,12-13H2,1H3
• InChIKey: LFEXFRGULUPQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-butoxyphenyl)methyl]-2-chloroaniline
• IUPAC Traditional name: N-[(4-butoxyphenyl)methyl]-2-chloroaniline
• Synonyms: N-(4-Butoxybenzyl)-2-chloroaniline

Database IDs

• MDL Number: MFCD10687942
• PubChem SID: 160992644
• PubChem CID: 28308645

CALCULATED PROPERTIES

• Acid pKa: 18.034952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.940006
• LogD (pH = 7.4): 4.9407597
• Log P: 4.9407697
• Molar Refractivity: 86.006 cm^3
• Polarizability: 32.81408 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false