N-[(2-ethoxyphenyl)methyl]-3-(3-methylbutoxy)aniline

• ChemBase ID: 29472
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: c1(CNc2cc(OCCC(C)C)ccc2)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CNc1cccc(c1)OCCC(C)C
• InChI: InChI=1S/C20H27NO2/c1-4-22-20-11-6-5-8-17(20)15-21-18-9-7-10-19(14-18)23-13-12-16(2)3/h5-11,14,16,21H,4,12-13,15H2,1-3H3
• InChIKey: FNXYWEQWGPFOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-3-(3-methylbutoxy)aniline
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-3-(3-methylbutoxy)aniline
• Synonyms: N-(2-Ethoxybenzyl)-3-(isopentyloxy)aniline

Database IDs

• MDL Number: MFCD10688072
• PubChem SID: 160992779
• PubChem CID: 28308802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.819618
• LogD (pH = 7.4): 4.8228393
• Log P: 4.8228807
• Molar Refractivity: 96.9616 cm^3
• Polarizability: 37.171337 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false