ethyl N-(1-amino-4-methylpentan-2-yl)carbamate

• ChemBase ID: 256800
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C(=O)(NC(CC(C)C)CN)OCC
• Canonical SMILES: CCOC(=O)NC(CC(C)C)CN
• InChI: InChI=1S/C9H20N2O2/c1-4-13-9(12)11-8(6-10)5-7(2)3/h7-8H,4-6,10H2,1-3H3,(H,11,12)
• InChIKey: DMIHYDRZOKDMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(1-amino-4-methylpentan-2-yl)carbamate
• IUPAC Traditional name: ethyl N-(1-amino-4-methylpentan-2-yl)carbamate
• Synonyms: ethyl 1-(aminomethyl)-3-methylbutylcarbamate

Database IDs

• MDL Number: MFCD11099482
• PubChem SID: 164312710
• PubChem CID: 43810663

CALCULATED PROPERTIES

• Acid pKa: 15.141985
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9020331
• LogD (pH = 7.4): -0.7219953
• Log P: 1.0431882
• Molar Refractivity: 51.777 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%