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

• ChemBase ID: 30444
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c12c(OCO1)ccc(c2)CNC(CO)CC
• Canonical SMILES: CCC(NCc1ccc2c(c1)OCO2)CO
• InChI: InChI=1S/C12H17NO3/c1-2-10(7-14)13-6-9-3-4-11-12(5-9)16-8-15-11/h3-5,10,13-14H,2,6-8H2,1H3
• InChIKey: BAGYVQMSXHKUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06006448
• PubChem SID: 160993751
• PubChem CID: 2974981

CALCULATED PROPERTIES

• Acid pKa: 15.120461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.696865
• LogD (pH = 7.4): -0.34637684
• Log P: 1.4038235
• Molar Refractivity: 60.308 cm^3
• Polarizability: 24.143473 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