3-(2-tert-butyl-5-methylphenoxy)-2-(cyclopropylamino)-2-methylpropanenitrile

• ChemBase ID: 279433
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: c1(c(ccc(c1)C)C(C)(C)C)OCC(C#N)(NC1CC1)C
• Canonical SMILES: N#CC(NC1CC1)(COc1cc(C)ccc1C(C)(C)C)C
• InChI: InChI=1S/C18H26N2O/c1-13-6-9-15(17(2,3)4)16(10-13)21-12-18(5,11-19)20-14-7-8-14/h6,9-10,14,20H,7-8,12H2,1-5H3
• InChIKey: FVZBJSUKSHPOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butyl-5-methylphenoxy)-2-(cyclopropylamino)-2-methylpropanenitrile
• IUPAC Traditional name: 3-(2-tert-butyl-5-methylphenoxy)-2-(cyclopropylamino)-2-methylpropanenitrile
• Synonyms: 3-(2-tert-butyl-5-methylphenoxy)-2-(cyclopropylamino)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD20441545
• PubChem SID: 164335343
• PubChem CID: 54595289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0602436
• LogD (pH = 7.4): 4.154523
• Log P: 4.1558676
• Molar Refractivity: 85.6864 cm^3
• Polarizability: 33.60011 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.928

Product Information

• Purity: 95%