1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol

C15H20BrNO3 — CID 114681498

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
SMILESCC1CN(Cc2cc3c(cc2Br)OCCO3)CCC1O
InChIInChI=1S/C15H20BrNO3/c1-10-8-17(3-2-13(10)18)9-11-6-14-15(7-12(11)16)20-5-4-19-14/h6-7,10,13,18H,2-5,8-9H2,1H3
InChIKeyVRVKFOYZNGIZRU-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.42
Rot. Bonds2

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol (PubChem CID 114681498) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
PubChem CID114681498
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
SMILESCC1CN(Cc2cc3c(cc2Br)OCCO3)CCC1O
InChIInChI=1S/C15H20BrNO3/c1-10-8-17(3-2-13(10)18)9-11-6-14-15(7-12(11)16)20-5-4-19-14/h6-7,10,13,18H,2-5,8-9H2,1H3
InChIKeyVRVKFOYZNGIZRU-UHFFFAOYSA-N
XLogP2.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol (CID 114681498) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol is CC1CN(Cc2cc3c(cc2Br)OCCO3)CCC1O.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol?
The InChIKey is VRVKFOYZNGIZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10-8-17(3-2-13(10)18)9-11-6-14-15(7-12(11)16)20-5-4-19-14/h6-7,10,13,18H,2-5,8-9H2,1H3.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol has a molecular weight of 342.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 114681498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).