N-[2-(2-methylphenoxy)propyl]-3-(3-phenylpropoxy)aniline

• ChemBase ID: 29588
• Molecular Formular: C25H29NO2
• Molecular Mass: 375.50326
• Monoisotopic Mass: 375.21982917
• SMILES: c1(OC(CNc2cc(OCCCc3ccccc3)ccc2)C)c(C)cccc1
• Canonical SMILES: CC(Oc1ccccc1C)CNc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C25H29NO2/c1-20-10-6-7-16-25(20)28-21(2)19-26-23-14-8-15-24(18-23)27-17-9-13-22-11-4-3-5-12-22/h3-8,10-12,14-16,18,21,26H,9,13,17,19H2,1-2H3
• InChIKey: JQYJLCSSEFATHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[2-(2-methylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
• Synonyms: N-[2-(2-Methylphenoxy)propyl]-3-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688183
• PubChem SID: 160992895
• PubChem CID: 46736325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3128185
• LogD (pH = 7.4): 6.320009
• Log P: 6.3201017
• Molar Refractivity: 116.6958 cm^3
• Polarizability: 44.802048 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false