tert-butyl N-(4-aminopentyl)-N-ethylcarbamate

• ChemBase ID: 162572
• Molecular Formular: C12H26N2O2
• Molecular Mass: 230.34704
• Monoisotopic Mass: 230.19942808
• SMILES: CC(CCCN(CC)C(=O)OC(C)(C)C)N
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)CCCC(N)C
• InChI: InChI=1S/C12H26N2O2/c1-6-14(9-7-8-10(2)13)11(15)16-12(3,4)5/h10H,6-9,13H2,1-5H3
• InChIKey: YGODUYFENNHTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-aminopentyl)-N-ethylcarbamate
• IUPAC Traditional name: tert-butyl N-(4-aminopentyl)-N-ethylcarbamate
• Synonyms: Ethyl-(4-aminopentyl)-ethyl-carbamic Acid, t-Butyl Ester; (4-aminopentyl)ethyl-carbamic Acid 1,1-Dimethylethyl Ester; N-(t-Boc)-N-ethyl-4-aminopentylamine

Database IDs

• CAS Number: 887353-45-9
• PubChem SID: 162256707
• PubChem CID: 45038400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3782262
• LogD (pH = 7.4): -0.9109944
• Log P: 1.6440362
• Molar Refractivity: 66.3157 cm^3
• Polarizability: 26.257692 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Methanol
• Apperance: Clear Colourless Oil