2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide

C12H14Br3NO — CID 114375647

IUPAC2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H14Br3NO/c1-2-6-16(7-5-13)12(17)10-8-9(14)3-4-11(10)15/h3-4,8H,2,5-7H2,1H3
InChIKeyUZTOKYPSUQLTNB-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.46
Rot. Bonds5

About 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide

2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide (PubChem CID 114375647) has the molecular formula C12H14Br3NO and a molecular weight of 427.96 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
PubChem CID114375647
Molecular FormulaC12H14Br3NO
Molecular Weight427.96 g/mol
Exact Mass424.86
IUPAC Name2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H14Br3NO/c1-2-6-16(7-5-13)12(17)10-8-9(14)3-4-11(10)15/h3-4,8H,2,5-7H2,1H3
InChIKeyUZTOKYPSUQLTNB-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-chloro-N,N-dipropylbenzamide
CID 78849542
2,5-dibromo-N,N-bis(3-methylbutyl)benzamide
CID 114371455
3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 107974886
5-bromo-2-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655961
N-(2-amino-2-oxoethyl)-2,5-dibromo-N-butylbenzamide
CID 114371555
2-bromo-N-[2-(dimethylamino)ethyl]-5-methyl-N-propylbenzamide
CID 81005126
2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
CID 114371542
N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide
CID 80665950
4-bromo-2-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60967608
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 114372357
N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide
CID 80665959
N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide
CID 80666480

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide?
The IUPAC name of 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide (CID 114375647) is 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide.
What is the SMILES notation for 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide?
The canonical SMILES for 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide is CCCN(CCBr)C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide?
The InChIKey is UZTOKYPSUQLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3NO/c1-2-6-16(7-5-13)12(17)10-8-9(14)3-4-11(10)15/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide?
2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide has a molecular weight of 427.96 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide is sourced from PubChem (CID 114375647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).