5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide

C13H16BrClINO — CID 114032738

IUPAC5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide
SMILESCC(C)CC(Cl)CNC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C13H16BrClINO/c1-8(2)5-10(15)7-17-13(18)11-6-9(14)3-4-12(11)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18)
InChIKeyBHSALOORKQOAQH-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.44
Rot. Bonds5

About 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide

5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide (PubChem CID 114032738) has the molecular formula C13H16BrClINO and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide.

Molecular Properties

Compound Name5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide
PubChem CID114032738
Molecular FormulaC13H16BrClINO
Molecular Weight444.54 g/mol
Exact Mass442.91
IUPAC Name5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide
SMILESCC(C)CC(Cl)CNC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C13H16BrClINO/c1-8(2)5-10(15)7-17-13(18)11-6-9(14)3-4-12(11)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18)
InChIKeyBHSALOORKQOAQH-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
N-(2-amino-3-methylbutyl)-5-bromo-2-iodobenzamide
CID 113265778
5-bromo-N-(2-ethylbutyl)-2-iodobenzamide
CID 115612616
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
CID 65219422
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2-iodobenzamide
CID 113265743
2,5-dibromo-N-(2-chlorobutyl)benzamide
CID 114375877
3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide
CID 107157516
2,4-dibromo-N-(2-chloro-4,4-dimethylpentyl)benzamide
CID 107941541
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide?
The IUPAC name of 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide (CID 114032738) is 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide.
What is the SMILES notation for 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide?
The canonical SMILES for 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide is CC(C)CC(Cl)CNC(=O)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide?
The InChIKey is BHSALOORKQOAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClINO/c1-8(2)5-10(15)7-17-13(18)11-6-9(14)3-4-12(11)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide?
5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide has a molecular weight of 444.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide is sourced from PubChem (CID 114032738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).