N-[2-(2-methylphenoxy)butyl]-4-propoxyaniline

• ChemBase ID: 29313
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: c1(OC(CNc2ccc(cc2)OCCC)CC)c(C)cccc1
• Canonical SMILES: CCCOc1ccc(cc1)NCC(Oc1ccccc1C)CC
• InChI: InChI=1S/C20H27NO2/c1-4-14-22-19-12-10-17(11-13-19)21-15-18(5-2)23-20-9-7-6-8-16(20)3/h6-13,18,21H,4-5,14-15H2,1-3H3
• InChIKey: QIQLVXYOJHTXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylphenoxy)butyl]-4-propoxyaniline
• IUPAC Traditional name: N-[2-(2-methylphenoxy)butyl]-4-propoxyaniline
• Synonyms: N-[2-(2-Methylphenoxy)butyl]-4-propoxyaniline

Database IDs

• MDL Number: MFCD10687918
• PubChem SID: 160992620
• PubChem CID: 46736264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0769367
• LogD (pH = 7.4): 5.2613087
• Log P: 5.264251
• Molar Refractivity: 96.5238 cm^3
• Polarizability: 37.096313 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false