N-[(2-butoxyphenyl)methyl]-3-chloro-4-methoxyaniline

• ChemBase ID: 29234
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: c1(cc(NCc2c(OCCCC)cccc2)ccc1OC)Cl
• Canonical SMILES: CCCCOc1ccccc1CNc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H22ClNO2/c1-3-4-11-22-17-8-6-5-7-14(17)13-20-15-9-10-18(21-2)16(19)12-15/h5-10,12,20H,3-4,11,13H2,1-2H3
• InChIKey: XJVRHAHZUSYOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-butoxyphenyl)methyl]-3-chloro-4-methoxyaniline
• IUPAC Traditional name: N-[(2-butoxyphenyl)methyl]-3-chloro-4-methoxyaniline
• Synonyms: N-(2-Butoxybenzyl)-3-chloro-4-methoxyaniline

Database IDs

• MDL Number: MFCD10687852
• PubChem SID: 160992541
• PubChem CID: 28308511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.74718
• LogD (pH = 7.4): 4.782627
• Log P: 4.783098
• Molar Refractivity: 92.4692 cm^3
• Polarizability: 35.34219 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