tert-butyl N-(2-aminopropyl)carbamate

• ChemBase ID: 70711
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: C(=O)(NCC(C)N)OC(C)(C)C
• Canonical SMILES: CC(CNC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C8H18N2O2/c1-6(9)5-10-7(11)12-8(2,3)4/h6H,5,9H2,1-4H3,(H,10,11)
• InChIKey: UYNSYFDLTSSUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-aminopropyl)carbamate
• Synonyms: tert-Butyl 2-aminopropylcarbamate

Database IDs

• CAS Number: 255735-88-7
• MDL Number: MFCD09788609
• PubChem SID: 162036424
• PubChem CID: 22499135

CALCULATED PROPERTIES

• Acid pKa: 15.387548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4905949
• LogD (pH = 7.4): -1.4719446
• Log P: 0.48622975
• Molar Refractivity: 47.1604 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%