N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide

C14H19BrINO — CID 80671837

IUPACN-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1ccc(I)cc1
InChIInChI=1S/C14H19BrINO/c1-3-13(4-2)17(10-9-15)14(18)11-5-7-12(16)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyRXMKHZLPWXEYRK-UHFFFAOYSA-N
MW424.12 g/mol
LogP4.32
Rot. Bonds6

About N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide

N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide (PubChem CID 80671837) has the molecular formula C14H19BrINO and a molecular weight of 424.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
PubChem CID80671837
Molecular FormulaC14H19BrINO
Molecular Weight424.12 g/mol
Exact Mass422.97
IUPAC NameN-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1ccc(I)cc1
InChIInChI=1S/C14H19BrINO/c1-3-13(4-2)17(10-9-15)14(18)11-5-7-12(16)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyRXMKHZLPWXEYRK-UHFFFAOYSA-N
XLogP4.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-(2-methylpropyl)-N-pentan-3-ylbenzamide
CID 79490314
N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
CID 80670865
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 102851517
N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide
CID 80670587
N-butan-2-yl-N-butyl-4-iodobenzamide
CID 60660036
N-(1-bromopropan-2-yl)-4-iodo-N-methylbenzamide
CID 104556339
N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
CID 80670864
N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide
CID 80670187
N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide
CID 82816152
N-(2-hydroxyethyl)-4-(methylamino)-N-pentan-3-ylbenzamide
CID 62175742
N-(2-hydroxyethyl)-3,4-dimethyl-N-pentan-3-ylbenzamide
CID 54993744

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide (CID 80671837) is N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide is CCC(CC)N(CCBr)C(=O)c1ccc(I)cc1.
What is the InChIKey of N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide?
The InChIKey is RXMKHZLPWXEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrINO/c1-3-13(4-2)17(10-9-15)14(18)11-5-7-12(16)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide?
N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide has a molecular weight of 424.12 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide is sourced from PubChem (CID 80671837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).