2-[(2R)-2-aminopropoxy]-1,3-dimethylbenzene

• ChemBase ID: 4782
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C[C@@H](N)COc1c(C)cccc1C
• Canonical SMILES: C[C@H](COc1c(C)cccc1C)N
• InChI: InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1
• InChIKey: VLPIATFUUWWMKC-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-aminopropoxy]-1,3-dimethylbenzene
• IUPAC Traditional name: mexitil
• Synonyms: (2R)-1-(2,6-dimethylphenoxy)propan-2-amine

Database IDs

• PubChem SID: 160968214; 99443600
• PubChem CID: 180621

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.52837545
• LogD (pH = 7.4): 0.39041123
• Log P: 2.4620085
• Molar Refractivity: 54.9722 cm^3
• Polarizability: 21.605932 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.17
• LOG S: -2.52
• Solubility (Water): 5.38e-01 g/l

DETAILS

DrugBank - DB07129

Drug information: experimental