(2H-1,3-benzodioxol-5-ylmethyl)[3-(dimethylamino)propyl]amine dihydrochloride

• ChemBase ID: 13927
• Molecular Formular: C13H22Cl2N2O2
• Molecular Mass: 309.23198
• Monoisotopic Mass: 308.10583331
• SMILES: c12c(ccc(c1)CNCCCN(C)C)OCO2.Cl.Cl
• Canonical SMILES: CN(CCCNCc1ccc2c(c1)OCO2)C.Cl.Cl
• InChI: InChI=1S/C13H20N2O2.2ClH/c1-15(2)7-3-6-14-9-11-4-5-12-13(8-11)17-10-16-12;;/h4-5,8,14H,3,6-7,9-10H2,1-2H3;2*1H
• InChIKey: ODQBGUYMRNLFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(dimethylamino)propyl]amine dihydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(dimethylamino)propyl]amine dihydrochloride
• Synonyms: N'-Benzo[1,3]dioxol-5-ylmethyl-N,N-dimethyl-propane-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD06799777
• PubChem SID: 160977234
• PubChem CID: 45074860

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0379314
• LogD (pH = 7.4): -1.5829808
• Log P: 1.2334324
• Molar Refractivity: 67.9574 cm^3
• Polarizability: 26.889929 Å^3
• Polar Surface Area: 33.73 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false