phenyl N-[3-(dimethylamino)-2,2-dimethylpropyl]carbamate hydrochloride

• ChemBase ID: 43852
• Molecular Formular: C14H23ClN2O2
• Molecular Mass: 286.79762
• Monoisotopic Mass: 286.14480567
• SMILES: C(=O)(NCC(CN(C)C)(C)C)Oc1ccccc1.Cl
• Canonical SMILES: CN(CC(CNC(=O)Oc1ccccc1)(C)C)C.Cl
• InChI: InChI=1S/C14H22N2O2.ClH/c1-14(2,11-16(3)4)10-15-13(17)18-12-8-6-5-7-9-12;/h5-9H,10-11H2,1-4H3,(H,15,17);1H
• InChIKey: XPWGIULJCIKVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-[3-(dimethylamino)-2,2-dimethylpropyl]carbamate hydrochloride
• IUPAC Traditional name: phenyl N-[3-(dimethylamino)-2,2-dimethylpropyl]carbamate hydrochloride
• Synonyms: phenyl N-[3-(dimethylamino)-2,2-dimethylpropyl]carbamate hydrochloride; Phenyl N-[3-(dimethylamino)-2,2-dimethylpropyl]-carbamate hydrochloride

Database IDs

• MDL Number: MFCD09027101
• PubChem SID: 162048615
• PubChem CID: 18526288

CALCULATED PROPERTIES

• Acid pKa: 14.661615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81002504
• LogD (pH = 7.4): 0.6075784
• Log P: 2.5209167
• Molar Refractivity: 72.4076 cm^3
• Polarizability: 28.465178 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%