tert-butyl N-[1-(4-aminophenyl)ethyl]carbamate

• ChemBase ID: 284400
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(NC(c1ccc(N)cc1)C)OC(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
• InChIKey: COSXQRGJLFEFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-aminophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-aminophenyl)ethyl]carbamate
• Synonyms: tert-butyl N-[1-(4-aminophenyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD11634413
• PubChem SID: 180669931
• PubChem CID: 22569414

CALCULATED PROPERTIES

• Acid pKa: 14.66162
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1595175
• LogD (pH = 7.4): 2.178513
• Log P: 2.1787608
• Molar Refractivity: 68.5236 cm^3
• Polarizability: 26.254862 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%