tert-butyl N-(2-aminoethyl)-N-(oxan-4-yl)carbamate

• ChemBase ID: 282406
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: C(=O)(N(C1CCOCC1)CCN)OC(C)(C)C
• Canonical SMILES: NCCN(C(=O)OC(C)(C)C)C1CCOCC1
• InChI: InChI=1S/C12H24N2O3/c1-12(2,3)17-11(15)14(7-6-13)10-4-8-16-9-5-10/h10H,4-9,13H2,1-3H3
• InChIKey: YNFVHETUOMTUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminoethyl)-N-(oxan-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-aminoethyl)-N-(oxan-4-yl)carbamate
• Synonyms: tert-butyl N-(2-aminoethyl)-N-(oxan-4-yl)carbamate

Database IDs

• MDL Number: MFCD18089541
• PubChem SID: 180667937
• PubChem CID: 50986378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.685173
• LogD (pH = 7.4): -1.4832968
• Log P: 0.25451687
• Molar Refractivity: 66.1138 cm^3
• Polarizability: 26.240692 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%