4-(3-methylbutoxy)-N-(2-phenoxybutyl)aniline

• ChemBase ID: 29335
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: N(c1ccc(cc1)OCCC(C)C)CC(Oc1ccccc1)CC
• Canonical SMILES: CCC(Oc1ccccc1)CNc1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C21H29NO2/c1-4-19(24-21-8-6-5-7-9-21)16-22-18-10-12-20(13-11-18)23-15-14-17(2)3/h5-13,17,19,22H,4,14-16H2,1-3H3
• InChIKey: UAHDFFJEJNMFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)-N-(2-phenoxybutyl)aniline
• IUPAC Traditional name: 4-(3-methylbutoxy)-N-(2-phenoxybutyl)aniline
• Synonyms: 4-(Isopentyloxy)-N-(2-phenoxybutyl)aniline

Database IDs

• MDL Number: MFCD10687940
• PubChem SID: 160992642
• PubChem CID: 46736271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2951317
• LogD (pH = 7.4): 5.4794755
• Log P: 5.4824176
• Molar Refractivity: 100.6322 cm^3
• Polarizability: 39.020588 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false