ethyl N-[3-(dimethylamino)propyl]carbamate

• ChemBase ID: 108648
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: CCOC(=O)NCCCN(C)C
• Canonical SMILES: CCOC(=O)NCCCN(C)C
• InChI: InChI=1S/C8H18N2O2/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)
• InChIKey: KYFYKXCFZWLCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[3-(dimethylamino)propyl]carbamate
• IUPAC Traditional name: ethyl N-[3-(dimethylamino)propyl]carbamate
• Synonyms: ETHYL 3-(DIMETHYLAMINO) PROPYLCARBAMATE

Database IDs

• CAS Number: 25593-53-7
• PubChem SID: 162095512
• PubChem CID: 247465

CALCULATED PROPERTIES

• Acid pKa: 16.135061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0757418
• LogD (pH = 7.4): -1.6445066
• Log P: 0.24809109
• Molar Refractivity: 48.6193 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208188

MP Biomedicals Rare Chemical collection