N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C15H20BrNO3 — CID 80601911

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCOc1cc(Br)c(CNC2CC3CCC2O3)cc1OC
InChIInChI=1S/C15H20BrNO3/c1-18-14-5-9(11(16)7-15(14)19-2)8-17-12-6-10-3-4-13(12)20-10/h5,7,10,12-13,17H,3-4,6,8H2,1-2H3
InChIKeyMRRXAMIDGHJORK-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.88
Rot. Bonds5

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80601911) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80601911
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCOc1cc(Br)c(CNC2CC3CCC2O3)cc1OC
InChIInChI=1S/C15H20BrNO3/c1-18-14-5-9(11(16)7-15(14)19-2)8-17-12-6-10-3-4-13(12)20-10/h5,7,10,12-13,17H,3-4,6,8H2,1-2H3
InChIKeyMRRXAMIDGHJORK-UHFFFAOYSA-N
XLogP2.88
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80601911) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is COc1cc(Br)c(CNC2CC3CCC2O3)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is MRRXAMIDGHJORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-18-14-5-9(11(16)7-15(14)19-2)8-17-12-6-10-3-4-13(12)20-10/h5,7,10,12-13,17H,3-4,6,8H2,1-2H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 342.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80601911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).