3-(3-methylbutoxy)-N-{[3-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 29476
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: N(c1cc(OCCC(C)C)ccc1)Cc1cc(OC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)NCc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C21H29NO2/c1-16(2)11-12-23-20-9-6-8-19(14-20)22-15-18-7-5-10-21(13-18)24-17(3)4/h5-10,13-14,16-17,22H,11-12,15H2,1-4H3
• InChIKey: SFKBHAUMCYTYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutoxy)-N-{[3-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: N-[(3-isopropoxyphenyl)methyl]-3-(3-methylbutoxy)aniline
• Synonyms: 3-(Isopentyloxy)-N-(3-isopropoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10688076
• PubChem SID: 160992783
• PubChem CID: 28308807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.23545
• LogD (pH = 7.4): 5.239405
• Log P: 5.2394557
• Molar Refractivity: 101.3804 cm^3
• Polarizability: 39.016727 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false