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

• ChemBase ID: 16058
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c12cc(ccc1OCCO2)C(N)CCC.Cl
• Canonical SMILES: CCCC(c1ccc2c(c1)OCCO2)N.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-2-3-10(13)9-4-5-11-12(8-9)15-7-6-14-11;/h4-5,8,10H,2-3,6-7,13H2,1H3;1H
• InChIKey: LUAIJGNHDQWSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800567
• PubChem SID: 160979365
• PubChem CID: 45075152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0075479
• LogD (pH = 7.4): -0.21747348
• Log P: 1.9958129
• Molar Refractivity: 59.0326 cm^3
• Polarizability: 23.52308 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false