N-[2-(2-methylphenoxy)propyl]-3-propoxyaniline

• ChemBase ID: 29463
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(OC(CNc2cc(OCCC)ccc2)C)c(C)cccc1
• Canonical SMILES: CCCOc1cccc(c1)NCC(Oc1ccccc1C)C
• InChI: InChI=1S/C19H25NO2/c1-4-12-21-18-10-7-9-17(13-18)20-14-16(3)22-19-11-6-5-8-15(19)2/h5-11,13,16,20H,4,12,14H2,1-3H3
• InChIKey: PEWZKAGQORRTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688063
• PubChem SID: 160992770
• PubChem CID: 46736303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.734445
• LogD (pH = 7.4): 4.7416368
• Log P: 4.7417293
• Molar Refractivity: 91.9998 cm^3
• Polarizability: 35.25199 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