N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-4-propoxyaniline

• ChemBase ID: 29311
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCNc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)NCCOc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C21H29NO2/c1-5-13-23-19-9-7-18(8-10-19)22-12-14-24-21-15-17(4)6-11-20(21)16(2)3/h6-11,15-16,22H,5,12-14H2,1-4H3
• InChIKey: CVHIDZMXFBPINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-4-propoxyaniline
• IUPAC Traditional name: N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-4-propoxyaniline
• Synonyms: N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-4-propoxyaniline

Database IDs

• MDL Number: MFCD10687916
• PubChem SID: 160992618
• PubChem CID: 28308611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.400165
• LogD (pH = 7.4): 5.5675483
• Log P: 5.5701632
• Molar Refractivity: 101.7718 cm^3
• Polarizability: 38.86078 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