4-(3-methylbutoxy)-N-{[4-(propan-2-yl)phenyl]methyl}aniline

• ChemBase ID: 29340
• Molecular Formular: C21H29NO
• Molecular Mass: 311.46106
• Monoisotopic Mass: 311.22491455
• SMILES: c1(ccc(CNc2ccc(cc2)OCCC(C)C)cc1)C(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)NCc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H29NO/c1-16(2)13-14-23-21-11-9-20(10-12-21)22-15-18-5-7-19(8-6-18)17(3)4/h5-12,16-17,22H,13-15H2,1-4H3
• InChIKey: HNZXFOICIWQMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)-N-{[4-(propan-2-yl)phenyl]methyl}aniline
• IUPAC Traditional name: N-[(4-isopropylphenyl)methyl]-4-(3-methylbutoxy)aniline
• Synonyms: 4-(Isopentyloxy)-N-(4-isopropylbenzyl)aniline

Database IDs

• MDL Number: MFCD10687945
• PubChem SID: 160992647
• PubChem CID: 28308649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7623196
• LogD (pH = 7.4): 5.867236
• Log P: 5.868753
• Molar Refractivity: 99.9406 cm^3
• Polarizability: 38.296703 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false