N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride

• ChemBase ID: 23946
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c12cc(NC)ccc1OCCO2.Cl
• Canonical SMILES: CNc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-10-7-2-3-8-9(6-7)12-5-4-11-8;/h2-3,6,10H,4-5H2,1H3;1H
• InChIKey: MYAMRGRIEXIPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• IUPAC Traditional name: N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• Synonyms: (2,3-Dihydro-benzo[1,4]dioxin-6-yl)-methyl-amine hydrochloride

Database IDs

• MDL Number: MFCD09997558
• PubChem SID: 160987253
• PubChem CID: 46735896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74990577
• LogD (pH = 7.4): 0.95577943
• Log P: 0.95915645
• Molar Refractivity: 47.2092 cm^3
• Polarizability: 17.61847 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false