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

• ChemBase ID: 237821
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c12c(OCCO1)ccc(c2)CCCN.Cl
• Canonical SMILES: NCCCc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c12-5-1-2-9-3-4-10-11(8-9)14-7-6-13-10;/h3-4,8H,1-2,5-7,12H2;1H
• InChIKey: MMRGTJNRGMWDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375272
• PubChem SID: 164293731
• PubChem CID: 71756015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6746128
• LogD (pH = 7.4): -1.1521555
• Log P: 1.3453766
• Molar Refractivity: 54.8448 cm^3
• Polarizability: 21.606636 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%