3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline

C16H20BrNO2 — CID 61167356

IUPAC3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1cc(C)oc1C
InChIInChI=1S/C16H20BrNO2/c1-10-8-13(12(3)20-10)11(2)18-16-7-5-6-15(17)14(16)9-19-4/h5-8,11,18H,9H2,1-4H3
InChIKeyAGTRXAHOIRHEJI-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.98
Rot. Bonds5

About 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline

3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline (PubChem CID 61167356) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
PubChem CID61167356
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1cc(C)oc1C
InChIInChI=1S/C16H20BrNO2/c1-10-8-13(12(3)20-10)11(2)18-16-7-5-6-15(17)14(16)9-19-4/h5-8,11,18H,9H2,1-4H3
InChIKeyAGTRXAHOIRHEJI-UHFFFAOYSA-N
XLogP4.98
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
CID 61168352
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 82778375
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452652
3-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylbenzene-1,3-diamine
CID 55145854
3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
CID 61166968
5-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylaniline
CID 43729713
3-bromo-2-(methoxymethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 61167541
3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline
CID 63946322

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline (CID 61167356) is 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NC(C)c1cc(C)oc1C.
What is the InChIKey of 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline?
The InChIKey is AGTRXAHOIRHEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-10-8-13(12(3)20-10)11(2)18-16-7-5-6-15(17)14(16)9-19-4/h5-8,11,18H,9H2,1-4H3.
What are the key properties of 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline?
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline has a molecular weight of 338.25 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 61167356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).