2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide

C12H14Br3NO2 — CID 114018651

IUPAC2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H14Br3NO2/c1-16(6-9(14)7-18-2)12(17)10-4-3-8(13)5-11(10)15/h3-5,9H,6-7H2,1-2H3
InChIKeyXHPOAYBYCAVKCV-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.69
Rot. Bonds5

About 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide

2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide (PubChem CID 114018651) has the molecular formula C12H14Br3NO2 and a molecular weight of 443.96 g/mol. Its IUPAC name is 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide.

Molecular Properties

Compound Name2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
PubChem CID114018651
Molecular FormulaC12H14Br3NO2
Molecular Weight443.96 g/mol
Exact Mass440.86
IUPAC Name2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H14Br3NO2/c1-16(6-9(14)7-18-2)12(17)10-4-3-8(13)5-11(10)15/h3-5,9H,6-7H2,1-2H3
InChIKeyXHPOAYBYCAVKCV-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-methyl-N-(2-methylbutyl)benzamide
CID 103882827
N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885157
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
N-(2-bromo-3-methoxypropyl)-N,2,6-trimethylpyridine-3-carboxamide
CID 80671104
N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide
CID 80670555
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 80678585
N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
CID 80671445
2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide
CID 55186683
5-bromo-N-(2-chloro-3-methoxypropyl)-N,2-dimethylbenzamide
CID 65309176
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
CID 80671246
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide?
The IUPAC name of 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide (CID 114018651) is 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide.
What is the SMILES notation for 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide?
The canonical SMILES for 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide is COCC(Br)CN(C)C(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide?
The InChIKey is XHPOAYBYCAVKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3NO2/c1-16(6-9(14)7-18-2)12(17)10-4-3-8(13)5-11(10)15/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide?
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide has a molecular weight of 443.96 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide is sourced from PubChem (CID 114018651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).