2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide

C14H20Br2N2O2 — CID 107744239

IUPAC2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1c(Br)cc(CNCC(C)C)cc1Br
InChIInChI=1S/C14H20Br2N2O2/c1-9(2)6-18-7-10-4-11(15)14(12(16)5-10)20-8-13(19)17-3/h4-5,9,18H,6-8H2,1-3H3,(H,17,19)
InChIKeyWQHFHWZGXBOXBR-UHFFFAOYSA-N
MW408.13 g/mol
LogP3.08
Rot. Bonds7

About 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide

2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide (PubChem CID 107744239) has the molecular formula C14H20Br2N2O2 and a molecular weight of 408.13 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
PubChem CID107744239
Molecular FormulaC14H20Br2N2O2
Molecular Weight408.13 g/mol
Exact Mass405.99
IUPAC Name2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1c(Br)cc(CNCC(C)C)cc1Br
InChIInChI=1S/C14H20Br2N2O2/c1-9(2)6-18-7-10-4-11(15)14(12(16)5-10)20-8-13(19)17-3/h4-5,9,18H,6-8H2,1-3H3,(H,17,19)
InChIKeyWQHFHWZGXBOXBR-UHFFFAOYSA-N
XLogP3.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 107743993
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 107744887
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744383
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 112610545
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
N-carbamoyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742179
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742106

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide (CID 107744239) is 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide is CNC(=O)COc1c(Br)cc(CNCC(C)C)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide?
The InChIKey is WQHFHWZGXBOXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2O2/c1-9(2)6-18-7-10-4-11(15)14(12(16)5-10)20-8-13(19)17-3/h4-5,9,18H,6-8H2,1-3H3,(H,17,19).
What are the key properties of 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide?
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide has a molecular weight of 408.13 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 107744239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).