tert-butyl N-(3-amino-2-methylpropyl)carbamate

• ChemBase ID: 241991
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C(=O)(NCC(CN)C)OC(C)(C)C
• Canonical SMILES: NCC(CNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H20N2O2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,5-6,10H2,1-4H3,(H,11,12)
• InChIKey: ORDMEFMUSKDHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-amino-2-methylpropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-amino-2-methylpropyl)carbamate
• Synonyms: tert-butyl N-(3-amino-2-methylpropyl)carbamate

Database IDs

• MDL Number: MFCD06804536
• PubChem SID: 164297901
• PubChem CID: 44629801

CALCULATED PROPERTIES

• Acid pKa: 15.938318
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4008198
• LogD (pH = 7.4): -1.6940541
• Log P: 0.60893804
• Molar Refractivity: 52.0234 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%