N-[(3-ethoxyphenyl)methyl]-4-(2-methylpropoxy)aniline

• ChemBase ID: 29300
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N(c1ccc(OCC(C)C)cc1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CNc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C19H25NO2/c1-4-21-19-7-5-6-16(12-19)13-20-17-8-10-18(11-9-17)22-14-15(2)3/h5-12,15,20H,4,13-14H2,1-3H3
• InChIKey: OWVHOPNEWAURHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-4-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-4-(2-methylpropoxy)aniline
• Synonyms: N-(3-Ethoxybenzyl)-4-isobutoxyaniline

Database IDs

• MDL Number: MFCD10687906
• PubChem SID: 160992607
• PubChem CID: 28308601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.350806
• LogD (pH = 7.4): 4.4547644
• Log P: 4.4562654
• Molar Refractivity: 92.2836 cm^3
• Polarizability: 35.324257 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