3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide

C13H18Br2N2O2 — CID 107739856

IUPAC3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide
SMILESCC(N)Cc1cc(Br)c(OCC(C)C(N)=O)c(Br)c1
InChIInChI=1S/C13H18Br2N2O2/c1-7(13(17)18)6-19-12-10(14)4-9(3-8(2)16)5-11(12)15/h4-5,7-8H,3,6,16H2,1-2H3,(H2,17,18)
InChIKeyKOBNRXHWMBIYEK-UHFFFAOYSA-N
MW394.11 g/mol
LogP2.60
Rot. Bonds6

About 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide

3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide (PubChem CID 107739856) has the molecular formula C13H18Br2N2O2 and a molecular weight of 394.11 g/mol. Its IUPAC name is 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide
PubChem CID107739856
Molecular FormulaC13H18Br2N2O2
Molecular Weight394.11 g/mol
Exact Mass391.97
IUPAC Name3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide
SMILESCC(N)Cc1cc(Br)c(OCC(C)C(N)=O)c(Br)c1
InChIInChI=1S/C13H18Br2N2O2/c1-7(13(17)18)6-19-12-10(14)4-9(3-8(2)16)5-11(12)15/h4-5,7-8H,3,6,16H2,1-2H3,(H2,17,18)
InChIKeyKOBNRXHWMBIYEK-UHFFFAOYSA-N
XLogP2.60
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.11
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-aminopropyl)-2,6-difluorophenoxy]-2-methylpropanamide
CID 79887691
3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide
CID 107742264
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 107743597
2-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethyl-N-methylacetamide
CID 107739825
3-[5-(2-aminopropyl)-2-methoxyphenoxy]-2-methylpropanamide
CID 54929419
3-[2-(2-aminopropyl)-6-methylphenoxy]-2-methylpropanamide
CID 112615431
2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]butanamide
CID 62899307
2-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-cyclopropylacetamide
CID 107739745
3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethylpropanamide
CID 107739892
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
CID 43622519
1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
CID 107739733
1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
CID 107739872

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide?
The IUPAC name of 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide (CID 107739856) is 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide.
What is the SMILES notation for 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide?
The canonical SMILES for 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide is CC(N)Cc1cc(Br)c(OCC(C)C(N)=O)c(Br)c1.
What is the InChIKey of 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide?
The InChIKey is KOBNRXHWMBIYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2/c1-7(13(17)18)6-19-12-10(14)4-9(3-8(2)16)5-11(12)15/h4-5,7-8H,3,6,16H2,1-2H3,(H2,17,18).
What are the key properties of 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide?
3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide has a molecular weight of 394.11 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide is sourced from PubChem (CID 107739856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).