tert-butyl N-{2-amino-1-[4-(propan-2-yl)phenyl]ethyl}carbamate

• ChemBase ID: 270441
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: C(=O)(NC(c1ccc(cc1)C(C)C)CN)OC(C)(C)C
• Canonical SMILES: NCC(c1ccc(cc1)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-11(2)12-6-8-13(9-7-12)14(10-17)18-15(19)20-16(3,4)5/h6-9,11,14H,10,17H2,1-5H3,(H,18,19)
• InChIKey: OYCVEBQMDGSXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-amino-1-[4-(propan-2-yl)phenyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-[2-amino-1-(4-isopropylphenyl)ethyl]carbamate
• Synonyms: tert-butyl N-{2-amino-1-[4-(propan-2-yl)phenyl]ethyl}carbamate

Database IDs

• MDL Number: MFCD11584357
• PubChem SID: 164326351
• PubChem CID: 43184797

CALCULATED PROPERTIES

• Acid pKa: 14.457023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27134746
• LogD (pH = 7.4): 1.7383845
• Log P: 3.0989041
• Molar Refractivity: 81.2152 cm^3
• Polarizability: 32.09038 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.51

Product Information

• Purity: 95%