tert-butyl N-[3-amino-1-(4-bromophenyl)propyl]carbamate

• ChemBase ID: 812214
• Molecular Formular: C14H21BrN2O2
• Molecular Mass: 329.23274
• Monoisotopic Mass: 328.07863992
• SMILES: N(C(=O)OC(C)(C)C)C(CCN)c1ccc(cc1)Br
• Canonical SMILES: NCCC(c1ccc(cc1)Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21BrN2O2/c1-14(2,3)19-13(18)17-12(8-9-16)10-4-6-11(15)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)
• InChIKey: RIFUNBLSOGNXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-amino-1-(4-bromophenyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-amino-1-(4-bromophenyl)propyl]carbamate
• Synonyms: [3-AMINO-1-(4-BROMO-PHENYL)-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 13.555399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.31472975
• LogD (pH = 7.4): 0.5404141
• Log P: 2.6826072
• Molar Refractivity: 79.5126 cm^3
• Polarizability: 31.241879 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%