2-{[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino}ethan-1-ol

• ChemBase ID: 127356
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: Clc1ccc(cc1)CC(NCCO)(C)C
• Canonical SMILES: OCCNC(Cc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C12H18ClNO/c1-12(2,14-7-8-15)9-10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3
• InChIKey: DDKKBTHTVWQJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: etolorex
• Synonyms: Etolorex

Database IDs

• CAS Number: 54063-36-4
• PubChem SID: 162221677
• PubChem CID: 208943
• Chemspider ID: 181037
• Unique Ingredient Identifier: 449NCX1P03
• Wikipedia Title: Etolorex

CALCULATED PROPERTIES

• Acid pKa: 15.601267
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.76885295
• LogD (pH = 7.4): 0.14321612
• Log P: 2.4313502
• Molar Refractivity: 64.2151 cm^3
• Polarizability: 25.301674 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled