tert-butyl N-(3-aminopropyl)-N-(oxan-4-yl)carbamate

• ChemBase ID: 282398
• Molecular Formular: C13H26N2O3
• Molecular Mass: 258.35714
• Monoisotopic Mass: 258.1943427
• SMILES: C(=O)(N(C1CCOCC1)CCCN)OC(C)(C)C
• Canonical SMILES: NCCCN(C(=O)OC(C)(C)C)C1CCOCC1
• InChI: InChI=1S/C13H26N2O3/c1-13(2,3)18-12(16)15(8-4-7-14)11-5-9-17-10-6-11/h11H,4-10,14H2,1-3H3
• InChIKey: QMNVJWUIBLOKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminopropyl)-N-(oxan-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminopropyl)-N-(oxan-4-yl)carbamate
• Synonyms: tert-butyl N-(3-aminopropyl)-N-(oxan-4-yl)carbamate

Database IDs

• MDL Number: MFCD18089534
• PubChem SID: 180667929
• PubChem CID: 50986372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6940403
• LogD (pH = 7.4): -1.969698
• Log P: 0.3144766
• Molar Refractivity: 70.9792 cm^3
• Polarizability: 28.076847 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Product Information

• Purity: 95%