6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol

C14H20N2O3 — CID 55012876

IUPAC6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol
SMILESCN1CCC(NCc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C14H20N2O3/c1-16-4-2-11(3-5-16)15-8-10-6-13-14(7-12(10)17)19-9-18-13/h6-7,11,15,17H,2-5,8-9H2,1H3
InChIKeyPROVLFUUMRWYKK-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds3

About 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol

6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 55012876) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID55012876
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol
SMILESCN1CCC(NCc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C14H20N2O3/c1-16-4-2-11(3-5-16)15-8-10-6-13-14(7-12(10)17)19-9-18-13/h6-7,11,15,17H,2-5,8-9H2,1H3
InChIKeyPROVLFUUMRWYKK-UHFFFAOYSA-N
XLogP1.30
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol (CID 55012876) is 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol is CN1CCC(NCc2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is PROVLFUUMRWYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16-4-2-11(3-5-16)15-8-10-6-13-14(7-12(10)17)19-9-18-13/h6-7,11,15,17H,2-5,8-9H2,1H3.
What are the key properties of 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol?
6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 264.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 55012876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).