2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide

C12H18BrN3O — CID 102813441

IUPAC2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1cc(Br)cc(CN)c1
InChIInChI=1S/C12H18BrN3O/c1-15(2)12(17)8-16(3)11-5-9(7-14)4-10(13)6-11/h4-6H,7-8,14H2,1-3H3
InChIKeyXUPGZKWVVUMMED-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.43
Rot. Bonds4

About 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide

2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide (PubChem CID 102813441) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide
PubChem CID102813441
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1cc(Br)cc(CN)c1
InChIInChI=1S/C12H18BrN3O/c1-15(2)12(17)8-16(3)11-5-9(7-14)4-10(13)6-11/h4-6H,7-8,14H2,1-3H3
InChIKeyXUPGZKWVVUMMED-UHFFFAOYSA-N
XLogP1.43
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(aminomethyl)-5-fluoro-N-methylanilino]-N-methylacetamide
CID 102813438
3-(aminomethyl)-5-bromo-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 102813478
N-[3-(aminomethyl)-5-bromophenyl]-N-methyloxan-4-amine
CID 102813550
3-(aminomethyl)-5-bromo-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 102814033
3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 102813654
3-(aminomethyl)-5-bromo-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 102813782
2-(3-amino-N-methyl-5-sulfamoylanilino)-N,N-dimethylacetamide
CID 54887799
3-(aminomethyl)-5-bromo-N-(cyclopropylmethyl)-N-ethylaniline
CID 102814030
1-[3-(aminomethyl)-5-bromophenyl]-N,N-dimethylpyrazole-3-carboxamide
CID 102814437
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 113419723
2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
CID 43375136

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide (CID 102813441) is 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)c1cc(Br)cc(CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide?
The InChIKey is XUPGZKWVVUMMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-15(2)12(17)8-16(3)11-5-9(7-14)4-10(13)6-11/h4-6H,7-8,14H2,1-3H3.
What are the key properties of 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide?
2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide has a molecular weight of 300.20 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide is sourced from PubChem (CID 102813441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).