2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine hydrochloride

• ChemBase ID: 265783
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c12cc(C(N)(C)C)ccc1OCCO2.Cl
• Canonical SMILES: CC(c1ccc2c(c1)OCCO2)(N)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-11(2,12)8-3-4-9-10(7-8)14-6-5-13-9;/h3-4,7H,5-6,12H2,1-2H3;1H
• InChIKey: JNPQBZNFTICOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine hydrochloride
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD14705852
• PubChem SID: 164321693
• PubChem CID: 46941937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7048657
• LogD (pH = 7.4): -1.0675457
• Log P: 1.3092985
• Molar Refractivity: 54.5458 cm^3
• Polarizability: 21.67989 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%