2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide

C12H17BrN2O2 — CID 43375136

IUPAC2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1cc(Br)ccc1CO
InChIInChI=1S/C12H17BrN2O2/c1-14(2)12(17)7-15(3)11-6-10(13)5-4-9(11)8-16/h4-6,16H,7-8H2,1-3H3
InChIKeyPVXSEOSDUBUYOW-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.47
Rot. Bonds4

About 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide

2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide (PubChem CID 43375136) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
PubChem CID43375136
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1cc(Br)ccc1CO
InChIInChI=1S/C12H17BrN2O2/c1-14(2)12(17)7-15(3)11-6-10(13)5-4-9(11)8-16/h4-6,16H,7-8H2,1-3H3
InChIKeyPVXSEOSDUBUYOW-UHFFFAOYSA-N
XLogP1.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
[4-bromo-2-[(4-bromophenyl)methyl-methylamino]phenyl]methanol
CID 61415453
2-[4-fluoro-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
CID 43375135
1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol
CID 54994295
2-[5-bromo-2-(ethylaminomethyl)-N-methylanilino]-N-methylacetamide
CID 43375159
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 61448927
[4-bromo-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]methanol
CID 63273878
2-(2-amino-5-bromo-N-propylanilino)-N,N-dimethylacetamide
CID 65343338
[2-[bis(2-ethoxyethyl)amino]-4-bromophenyl]methanol
CID 82951904
2-[2-(aminomethyl)-5-bromo-N-methylanilino]ethanol
CID 60961571
[4-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]methanol
CID 79319074
[4-bromo-2-[1-cyclopropylethyl(methyl)amino]phenyl]methanol
CID 43569351

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide (CID 43375136) is 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)c1cc(Br)ccc1CO.
What is the InChIKey of 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide?
The InChIKey is PVXSEOSDUBUYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-14(2)12(17)7-15(3)11-6-10(13)5-4-9(11)8-16/h4-6,16H,7-8H2,1-3H3.
What are the key properties of 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide?
2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide has a molecular weight of 301.18 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide is sourced from PubChem (CID 43375136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).