3-[1-(dimethylamino)ethyl]phenyl N-methylcarbamate

• ChemBase ID: 128410
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: CC(c1cc(ccc1)OC(=O)NC)N(C)C
• Canonical SMILES: CNC(=O)Oc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)
• InChIKey: KQOUPMYYRQWZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(dimethylamino)ethyl]phenyl N-methylcarbamate
• IUPAC Traditional name: miotine
• Synonyms: Miotine

Database IDs

• CAS Number: 4464-16-8
• PubChem SID: 162222717
• PubChem CID: 46093
• Wikipedia Title: Miotine

CALCULATED PROPERTIES

• Acid pKa: 14.771961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3102841
• LogD (pH = 7.4): 0.33304536
• Log P: 1.8286091
• Molar Refractivity: 63.7253 cm^3
• Polarizability: 24.775375 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true