(2H-1,3-benzodioxol-5-ylmethyl)({2-[(2,2-dimethyloxan-4-yl)amino]ethyl})amine

• ChemBase ID: 222017
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c12c(OCO1)ccc(c2)CNCCNC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)NCCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H26N2O3/c1-17(2)10-14(5-8-22-17)19-7-6-18-11-13-3-4-15-16(9-13)21-12-20-15/h3-4,9,14,18-19H,5-8,10-12H2,1-2H3
• InChIKey: PIAIRWUOQZBEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[(2,2-dimethyloxan-4-yl)amino]ethyl})amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[(2,2-dimethyloxan-4-yl)amino]ethyl})amine

Database IDs

• PubChem SID: 164277927
• PubChem CID: 42648945

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6858506
• LogD (pH = 7.4): -0.87449825
• Log P: 1.4487625
• Molar Refractivity: 85.3298 cm^3
• Polarizability: 34.218708 Å^3
• Polar Surface Area: 51.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds