(2H-1,3-benzodioxol-5-ylmethyl)[3-(morpholin-4-yl)propyl]amine dihydrochloride

• ChemBase ID: 30450
• Molecular Formular: C15H24Cl2N2O3
• Molecular Mass: 351.26866
• Monoisotopic Mass: 350.116398
• SMILES: c12c(OCO1)ccc(c2)CNCCCN1CCOCC1.Cl.Cl
• Canonical SMILES: C(NCc1ccc2c(c1)OCO2)CCN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C15H22N2O3.2ClH/c1(5-17-6-8-18-9-7-17)4-16-11-13-2-3-14-15(10-13)20-12-19-14;;/h2-3,10,16H,1,4-9,11-12H2;2*1H
• InChIKey: MZJZVXVLMPSVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(morpholin-4-yl)propyl]amine dihydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(morpholin-4-yl)propyl]amine dihydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(3-morpholin-4-yl-propyl)-amine dihydrochloride

Database IDs

• MDL Number: MFCD06007963
• PubChem SID: 160993757
• PubChem CID: 2981702

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8711214
• LogD (pH = 7.4): -1.1739149
• Log P: 1.0149319
• Molar Refractivity: 77.0319 cm^3
• Polarizability: 30.537037 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false