3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide

C12H14Br3NO — CID 107974886

IUPAC3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H14Br3NO/c1-2-4-16(5-3-13)12(17)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3
InChIKeyYFTFUWGKXDRQTF-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.46
Rot. Bonds5

About 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide

3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide (PubChem CID 107974886) has the molecular formula C12H14Br3NO and a molecular weight of 427.96 g/mol. Its IUPAC name is 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
PubChem CID107974886
Molecular FormulaC12H14Br3NO
Molecular Weight427.96 g/mol
Exact Mass424.86
IUPAC Name3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H14Br3NO/c1-2-4-16(5-3-13)12(17)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3
InChIKeyYFTFUWGKXDRQTF-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

N-(2-bromoethyl)-3,5-dichloro-N-propylbenzamide
CID 80665958
3-bromo-N-ethyl-5-methyl-N-propylbenzamide
CID 104851893
2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 114375647
N-benzyl-3,5-dibromo-N-propylbenzamide
CID 107980144
N-(2-bromoethyl)-4-fluoro-3-methyl-N-propylbenzamide
CID 80660124
2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid
CID 104850711
N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide
CID 80660405
3-bromo-N-(2-bromoethyl)-N-ethylbenzamide
CID 80659958
N-(2-bromoethyl)-1-methyl-N-propylpyrazole-4-carboxamide
CID 80661307
N-butyl-3,5-dimethyl-N-propylbenzamide;ethane
CID 142843546
ethane;4-methyl-N,N-dipropylbenzamide
CID 143600655
N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide
CID 80665950

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide?
The IUPAC name of 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide (CID 107974886) is 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide.
What is the SMILES notation for 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide?
The canonical SMILES for 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide is CCCN(CCBr)C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide?
The InChIKey is YFTFUWGKXDRQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3NO/c1-2-4-16(5-3-13)12(17)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3.
What are the key properties of 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide?
3,5-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 3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide is sourced from PubChem (CID 107974886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).