3-[(2H-1,3-benzodioxol-5-ylmethyl)amino]propan-1-ol hydrochloride

• ChemBase ID: 24225
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c12c(ccc(c1)CNCCCO)OCO2.Cl
• Canonical SMILES: OCCCNCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c13-5-1-4-12-7-9-2-3-10-11(6-9)15-8-14-10;/h2-3,6,12-13H,1,4-5,7-8H2;1H
• InChIKey: TWNMYAPEVFOYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-ylmethyl)amino]propan-1-ol hydrochloride
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-ylmethyl)amino]propan-1-ol hydrochloride
• Synonyms: 3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD07612257
• PubChem SID: 160987532
• PubChem CID: 17060002

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5765684
• LogD (pH = 7.4): -1.2274547
• Log P: 0.52468586
• Molar Refractivity: 56.2306 cm^3
• Polarizability: 22.305183 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false