N-[2-(4-methoxyphenoxy)propyl]-4-(3-methylbutoxy)aniline

• ChemBase ID: 29334
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: N(c1ccc(cc1)OCCC(C)C)CC(Oc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OC(CNc1ccc(cc1)OCCC(C)C)C
• InChI: InChI=1S/C21H29NO3/c1-16(2)13-14-24-20-7-5-18(6-8-20)22-15-17(3)25-21-11-9-19(23-4)10-12-21/h5-12,16-17,22H,13-15H2,1-4H3
• InChIKey: SIZBGFPDACXBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenoxy)propyl]-4-(3-methylbutoxy)aniline
• IUPAC Traditional name: N-[2-(4-methoxyphenoxy)propyl]-4-(3-methylbutoxy)aniline
• Synonyms: 4-(Isopentyloxy)-N-[2-(4-methoxyphenoxy)propyl]-aniline

Database IDs

• MDL Number: MFCD10687939
• PubChem SID: 160992641
• PubChem CID: 46736270

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6255417
• LogD (pH = 7.4): 4.7994843
• Log P: 4.802224
• Molar Refractivity: 102.5714 cm^3
• Polarizability: 39.67228 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false