9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C16H22BrNO5 — CID 59343144

IUPAC9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(CNCc3ccc(Br)cc3)O2)C1O
InChIInChI=1S/C16H22BrNO5/c17-11-4-2-10(3-5-11)8-18-9-12-15-13(19)14(20)16(23-12)22-7-1-6-21-15/h2-5,12-16,18-20H,1,6-9H2
InChIKeyXUIVNZPKGZZKCA-UHFFFAOYSA-N
MW388.26 g/mol
LogP0.79
Rot. Bonds4

About 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 59343144) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID59343144
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(CNCc3ccc(Br)cc3)O2)C1O
InChIInChI=1S/C16H22BrNO5/c17-11-4-2-10(3-5-11)8-18-9-12-15-13(19)14(20)16(23-12)22-7-1-6-21-15/h2-5,12-16,18-20H,1,6-9H2
InChIKeyXUIVNZPKGZZKCA-UHFFFAOYSA-N
XLogP0.79
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 59343144) is 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is OC1C2OCCCOC(C(CNCc3ccc(Br)cc3)O2)C1O.
What is the InChIKey of 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is XUIVNZPKGZZKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5/c17-11-4-2-10(3-5-11)8-18-9-12-15-13(19)14(20)16(23-12)22-7-1-6-21-15/h2-5,12-16,18-20H,1,6-9H2.
What are the key properties of 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 388.26 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 59343144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).