prop-2-en-1-yl N-[2-(methylamino)ethyl]carbamate

• ChemBase ID: 101807
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C(=O)(NCCNC)OCC=C
• Canonical SMILES: CNCCNC(=O)OCC=C
• InChI: InChI=1S/C7H14N2O2/c1-3-6-11-7(10)9-5-4-8-2/h3,8H,1,4-6H2,2H3,(H,9,10)
• InChIKey: KWUXKYITOPQQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-[2-(methylamino)ethyl]carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-[2-(methylamino)ethyl]carbamate
• Synonyms: allyl N-[2-(methylamino)ethyl]carbamate

Database IDs

• CAS Number: 188403-10-3
• MDL Number: MFCD08690326
• PubChem SID: 162088979
• PubChem CID: 18525944

CALCULATED PROPERTIES

• Acid pKa: 15.36862
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0030668
• LogD (pH = 7.4): -1.9630842
• Log P: 0.17952529
• Molar Refractivity: 42.8733 cm^3
• Polarizability: 16.820757 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: Tech