3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide

C13H18Br2N2O2 — CID 107742264

IUPAC3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide
SMILESCCNCc1cc(Br)c(OCC(C)C(N)=O)c(Br)c1
InChIInChI=1S/C13H18Br2N2O2/c1-3-17-6-9-4-10(14)12(11(15)5-9)19-7-8(2)13(16)18/h4-5,8,17H,3,6-7H2,1-2H3,(H2,16,18)
InChIKeyBCIXUWSKMWKGOW-UHFFFAOYSA-N
MW394.11 g/mol
LogP2.82
Rot. Bonds7

About 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide

3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide (PubChem CID 107742264) has the molecular formula C13H18Br2N2O2 and a molecular weight of 394.11 g/mol. Its IUPAC name is 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide.

Molecular Properties

Compound Name3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide
PubChem CID107742264
Molecular FormulaC13H18Br2N2O2
Molecular Weight394.11 g/mol
Exact Mass391.97
IUPAC Name3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide
SMILESCCNCc1cc(Br)c(OCC(C)C(N)=O)c(Br)c1
InChIInChI=1S/C13H18Br2N2O2/c1-3-17-6-9-4-10(14)12(11(15)5-9)19-7-8(2)13(16)18/h4-5,8,17H,3,6-7H2,1-2H3,(H2,16,18)
InChIKeyBCIXUWSKMWKGOW-UHFFFAOYSA-N
XLogP2.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.11
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 107743597
3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide
CID 107739856
3-[2-bromo-6-(ethylaminomethyl)phenoxy]-2-methylpropanamide
CID 61390121
3-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311867
N-carbamoyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742179
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339
3-[2-ethoxy-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311896
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
3-[2-(ethylaminomethyl)-6-fluorophenoxy]-2-methylpropanamide
CID 112609547
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide?
The IUPAC name of 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide (CID 107742264) is 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide.
What is the SMILES notation for 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide?
The canonical SMILES for 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide is CCNCc1cc(Br)c(OCC(C)C(N)=O)c(Br)c1.
What is the InChIKey of 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide?
The InChIKey is BCIXUWSKMWKGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2/c1-3-17-6-9-4-10(14)12(11(15)5-9)19-7-8(2)13(16)18/h4-5,8,17H,3,6-7H2,1-2H3,(H2,16,18).
What are the key properties of 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide?
3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide has a molecular weight of 394.11 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide is sourced from PubChem (CID 107742264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).