tert-butyl N-[2-(3-chlorophenyl)propan-2-yl]carbamate

• ChemBase ID: 90660
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: Clc1cc(ccc1)C(C)(C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC(c1cccc(c1)Cl)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H20ClNO2/c1-13(2,3)18-12(17)16-14(4,5)10-7-6-8-11(15)9-10/h6-9H,1-5H3,(H,16,17)
• InChIKey: MJHKRCWQUZNZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(3-chlorophenyl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(3-chlorophenyl)propan-2-yl]carbamate
• Synonyms: 2-(3-Chlorophenyl)propan-2-amine, N-BOC protected; tert-Butyl [2-(3-chlorophenyl)prop-2-yl]carbamate; 3-Chloro-alpha,alpha-dimethylbenzylamine, N-BOC protected

Database IDs

• PubChem SID: 162104784
• PubChem CID: 53256942

CALCULATED PROPERTIES

• Acid pKa: 13.475177
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.892308
• LogD (pH = 7.4): 3.8923078
• Log P: 3.892308
• Molar Refractivity: 73.2662 cm^3
• Polarizability: 28.823868 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful