4-(2-methylpropoxy)-N-(3-phenylpropyl)aniline

• ChemBase ID: 29292
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: O(c1ccc(NCCCc2ccccc2)cc1)CC(C)C
• Canonical SMILES: CC(COc1ccc(cc1)NCCCc1ccccc1)C
• InChI: InChI=1S/C19H25NO/c1-16(2)15-21-19-12-10-18(11-13-19)20-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3
• InChIKey: PHTLUOFSXMCQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropoxy)-N-(3-phenylpropyl)aniline
• IUPAC Traditional name: 4-(2-methylpropoxy)-N-(3-phenylpropyl)aniline
• Synonyms: 4-Isobutoxy-N-(3-phenylpropyl)aniline

Database IDs

• MDL Number: MFCD10687898
• PubChem SID: 160992599
• PubChem CID: 28308592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.278707
• LogD (pH = 7.4): 4.968003
• Log P: 4.990359
• Molar Refractivity: 90.4278 cm^3
• Polarizability: 34.609196 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false