N-[2-(2-methoxyphenoxy)propyl]-3-(propan-2-yloxy)aniline

• ChemBase ID: 28719
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c1(OC(CNc2cc(OC(C)C)ccc2)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC(CNc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C19H25NO3/c1-14(2)22-17-9-7-8-16(12-17)20-13-15(3)23-19-11-6-5-10-18(19)21-4/h5-12,14-15,20H,13H2,1-4H3
• InChIKey: RCXKEZUXLQAROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenoxy)propyl]-3-(propan-2-yloxy)aniline
• IUPAC Traditional name: 3-isopropoxy-N-[2-(2-methoxyphenoxy)propyl]aniline
• Synonyms: 3-Isopropoxy-N-[2-(2-methoxyphenoxy)propyl]aniline

Database IDs

• MDL Number: MFCD10687438
• PubChem SID: 160992026
• PubChem CID: 46736103

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.957482
• LogD (pH = 7.4): 3.9645975
• Log P: 3.964689
• Molar Refractivity: 93.3166 cm^3
• Polarizability: 35.987823 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false