4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol

C15H20BrNO3 — CID 106125210

IUPAC4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNCc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C15H20BrNO3/c16-13-6-15-14(19-9-20-15)5-11(13)8-17-7-10-1-3-12(18)4-2-10/h5-6,10,12,17-18H,1-4,7-9H2
InChIKeyCWOBZTSYSAEBQQ-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.82
Rot. Bonds4

About 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol

4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 106125210) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
PubChem CID106125210
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNCc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C15H20BrNO3/c16-13-6-15-14(19-9-20-15)5-11(13)8-17-7-10-1-3-12(18)4-2-10/h5-6,10,12,17-18H,1-4,7-9H2
InChIKeyCWOBZTSYSAEBQQ-UHFFFAOYSA-N
XLogP2.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol (CID 106125210) is 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol is OC1CCC(CNCc2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is CWOBZTSYSAEBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-13-6-15-14(19-9-20-15)5-11(13)8-17-7-10-1-3-12(18)4-2-10/h5-6,10,12,17-18H,1-4,7-9H2.
What are the key properties of 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol?
4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 342.23 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106125210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).