3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide

C12H16BrN3O2 — CID 107872185

IUPAC3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCC(=O)N(C)C
InChIInChI=1S/C12H16BrN3O2/c1-7-9(4-8(13)5-10(7)14)12(18)15-6-11(17)16(2)3/h4-5H,6,14H2,1-3H3,(H,15,18)
InChIKeyJGEOEOJFPYGXKV-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.16
Rot. Bonds3

About 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide

3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide (PubChem CID 107872185) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
PubChem CID107872185
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCC(=O)N(C)C
InChIInChI=1S/C12H16BrN3O2/c1-7-9(4-8(13)5-10(7)14)12(18)15-6-11(17)16(2)3/h4-5H,6,14H2,1-3H3,(H,15,18)
InChIKeyJGEOEOJFPYGXKV-UHFFFAOYSA-N
XLogP1.16
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-[2-(dimethylamino)-2-oxoethyl]-2,4-dimethylbenzamide
CID 102705008
3-amino-5-bromo-N-[3-(diethylamino)-3-oxopropyl]-2-methylbenzamide
CID 107872306
3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
CID 107872231
3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
3-amino-5-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-methylbenzamide
CID 107873217
3-amino-5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 107873229
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
CID 114011315
3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide
CID 107873004
3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 107872781
3-amino-5-bromo-N-tert-butyl-2-methylbenzamide
CID 107871965
3-amino-5-bromo-N,2-dimethyl-N-propylbenzamide
CID 107872178
3-amino-5-bromo-N-(1,3-dihydroxypropan-2-yl)-2-methylbenzamide
CID 114011367

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide (CID 107872185) is 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide is Cc1c(N)cc(Br)cc1C(=O)NCC(=O)N(C)C.
What is the InChIKey of 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide?
The InChIKey is JGEOEOJFPYGXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-7-9(4-8(13)5-10(7)14)12(18)15-6-11(17)16(2)3/h4-5H,6,14H2,1-3H3,(H,15,18).
What are the key properties of 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide?
3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 314.18 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 107872185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).