4-(3-methylbutoxy)-N-[(4-phenylphenyl)methyl]aniline

• ChemBase ID: 29328
• Molecular Formular: C24H27NO
• Molecular Mass: 345.47728
• Monoisotopic Mass: 345.20926449
• SMILES: c1(c2ccccc2)ccc(CNc2ccc(cc2)OCCC(C)C)cc1
• Canonical SMILES: CC(CCOc1ccc(cc1)NCc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H27NO/c1-19(2)16-17-26-24-14-12-23(13-15-24)25-18-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-15,19,25H,16-18H2,1-2H3
• InChIKey: USKOROHSCKNSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)-N-[(4-phenylphenyl)methyl]aniline
• IUPAC Traditional name: 4-(3-methylbutoxy)-N-[(4-phenylphenyl)methyl]aniline
• Synonyms: N-([1,1'-Biphenyl]-4-ylmethyl)-4-(isopentyloxy)-aniline

Database IDs

• MDL Number: MFCD10687933
• PubChem SID: 160992635
• PubChem CID: 28308633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.164539
• LogD (pH = 7.4): 6.2694526
• Log P: 6.2709694
• Molar Refractivity: 110.886 cm^3
• Polarizability: 43.904392 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false