2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride

C20H29Cl2N3O2 — CID 70099233

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride
SMILESCC1CCN(c2ccccn2)CC1.Cl.Cl.NCC1COc2ccccc2O1
InChIInChI=1S/C11H16N2.C9H11NO2.2ClH/c1-10-5-8-13(9-6-10)11-4-2-3-7-12-11;10-5-7-6-11-8-3-1-2-4-9(8)12-7;;/h2-4,7,10H,5-6,8-9H2,1H3;1-4,7H,5-6,10H2;2*1H
InChIKeyUCOZWBDLHGVIDI-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.95
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride

2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride (PubChem CID 70099233) has the molecular formula C20H29Cl2N3O2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride
PubChem CID70099233
Molecular FormulaC20H29Cl2N3O2
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride
SMILESCC1CCN(c2ccccn2)CC1.Cl.Cl.NCC1COc2ccccc2O1
InChIInChI=1S/C11H16N2.C9H11NO2.2ClH/c1-10-5-8-13(9-6-10)11-4-2-3-7-12-11;10-5-7-6-11-8-3-1-2-4-9(8)12-7;;/h2-4,7,10H,5-6,8-9H2,1H3;1-4,7H,5-6,10H2;2*1H
InChIKeyUCOZWBDLHGVIDI-UHFFFAOYSA-N
XLogP3.95
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride (CID 70099233) is 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride is CC1CCN(c2ccccn2)CC1.Cl.Cl.NCC1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride?
The InChIKey is UCOZWBDLHGVIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.C9H11NO2.2ClH/c1-10-5-8-13(9-6-10)11-4-2-3-7-12-11;10-5-7-6-11-8-3-1-2-4-9(8)12-7;;/h2-4,7,10H,5-6,8-9H2,1H3;1-4,7H,5-6,10H2;2*1H.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride?
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride is sourced from PubChem (CID 70099233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).