N-(2,2-dimethylpropyl)-2-(3-phenylpropoxy)aniline

• ChemBase ID: 29545
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: N(c1c(OCCCc2ccccc2)cccc1)CC(C)(C)C
• Canonical SMILES: CC(CNc1ccccc1OCCCc1ccccc1)(C)C
• InChI: InChI=1S/C20H27NO/c1-20(2,3)16-21-18-13-7-8-14-19(18)22-15-9-12-17-10-5-4-6-11-17/h4-8,10-11,13-14,21H,9,12,15-16H2,1-3H3
• InChIKey: UPWYETYOLSDOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethylpropyl)-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-(2,2-dimethylpropyl)-2-(3-phenylpropoxy)aniline
• Synonyms: N-Neopentyl-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688140
• PubChem SID: 160992852
• PubChem CID: 28308886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.066008
• LogD (pH = 7.4): 5.3628783
• Log P: 5.3683596
• Molar Refractivity: 94.8259 cm^3
• Polarizability: 36.45809 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