3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)propanamide hydrochloride

• ChemBase ID: 124435
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: c12c(OCO1)ccc(c2)CNC(=O)CCN.Cl
• Canonical SMILES: NCCC(=O)NCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9;/h1-2,5H,3-4,6-7,12H2,(H,13,14);1H
• InChIKey: YFQMBGRBYIXHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)propanamide hydrochloride
• Synonyms: 3-amino-N-(benzo[d][1,3]dioxol-5-ylmethyl)propanamide hydrochloride

Database IDs

• PubChem SID: 162218788
• PubChem CID: 51051992

CALCULATED PROPERTIES

• Acid pKa: 15.027129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0801256
• LogD (pH = 7.4): -1.8575714
• Log P: -0.14602278
• Molar Refractivity: 57.8012 cm^3
• Polarizability: 22.90973 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds