tert-butyl N-[3-(methylamino)propyl]carbamate hydrobromide

• ChemBase ID: 276781
• Molecular Formular: C9H21BrN2O2
• Molecular Mass: 269.17924
• Monoisotopic Mass: 268.07863992
• SMILES: C(=O)(OC(C)(C)C)NCCCNC.Br
• Canonical SMILES: CNCCCNC(=O)OC(C)(C)C.Br
• InChI: InChI=1S/C9H20N2O2.BrH/c1-9(2,3)13-8(12)11-7-5-6-10-4;/h10H,5-7H2,1-4H3,(H,11,12);1H
• InChIKey: YRUFXGAAQTUUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(methylamino)propyl]carbamate hydrobromide
• IUPAC Traditional name: tert-butyl N-[3-(methylamino)propyl]carbamate hydrobromide
• Synonyms: tert-butyl N-[3-(methylamino)propyl]carbamate hydrobromide

Database IDs

• MDL Number: MFCD19686249
• PubChem SID: 164332691
• PubChem CID: 54594347

CALCULATED PROPERTIES

• Acid pKa: 16.081518
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6671321
• LogD (pH = 7.4): -2.1543946
• Log P: 0.5621948
• Molar Refractivity: 52.3816 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%