3-(propan-2-yl)phenyl N-methylcarbamate

• ChemBase ID: 128159
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O=C(Oc1cc(ccc1)C(C)C)NC
• Canonical SMILES: CNC(=O)Oc1cccc(c1)C(C)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
• InChIKey: GYKXQTKSWLAUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)phenyl N-methylcarbamate
• IUPAC Traditional name: 3-isopropylphenyl N-methylcarbamate
• Synonyms: 3-Isopropylphenyl N-methylcarbamate; 3-Isopropylphenyl methylcarbamate; m-Cumenol methylcarbamate; m-Cumenyl methylcarbamate; m-Isopropylphenol methylcarbamate; m-Isopropylphenyl N-methylcarbamate; m-Isopropylphenyl methylcarbamate; M-Cumenyl methylcarbamate

Database IDs

• CAS Number: 64-00-6
• PubChem SID: 162222473
• PubChem CID: 6143
• Chemspider ID: 5913
• Wikipedia Title: M-Cumenyl_methylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 14.771976
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7156465
• LogD (pH = 7.4): 2.7156465
• Log P: 2.7156465
• Molar Refractivity: 54.9546 cm^3
• Polarizability: 21.333382 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true