N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide

C13H17BrINO2 — CID 107732751

IUPACN-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide
SMILESCN(CCCCCBr)C(=O)c1cc(I)ccc1O
InChIInChI=1S/C13H17BrINO2/c1-16(8-4-2-3-7-14)13(18)11-9-10(15)5-6-12(11)17/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyDVMQTRVMIKXMRC-UHFFFAOYSA-N
MW426.09 g/mol
LogP3.63
Rot. Bonds6

About N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide

N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide (PubChem CID 107732751) has the molecular formula C13H17BrINO2 and a molecular weight of 426.09 g/mol. Its IUPAC name is N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide
PubChem CID107732751
Molecular FormulaC13H17BrINO2
Molecular Weight426.09 g/mol
Exact Mass424.95
IUPAC NameN-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide
SMILESCN(CCCCCBr)C(=O)c1cc(I)ccc1O
InChIInChI=1S/C13H17BrINO2/c1-16(8-4-2-3-7-14)13(18)11-9-10(15)5-6-12(11)17/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyDVMQTRVMIKXMRC-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2-hydroxy-5-iodo-N-methylbenzamide
CID 107732592
N-(5-bromopentyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 107206223
2-hydroxy-5-iodo-N-methyl-N-(3-methylbutyl)benzamide
CID 103612713
2-hydroxy-5-iodo-N-methyl-N-(3,3,3-trifluoropropyl)benzamide
CID 113226775
N-(3-bromopropyl)-N-cyclobutyl-2-hydroxy-5-iodobenzamide
CID 107732739
5-bromo-N-(5-bromopentyl)-N,2-dimethylbenzamide
CID 107206197
N-(2-bromoethyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 115299557
5-fluoro-2-hydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107200248
N-(5-bromopentyl)-2,4-dichloro-N-methylbenzamide
CID 107206177
2-hydroxy-5-iodo-N,N-dipropylbenzamide
CID 103602027
N-(3-aminopropyl)-5-bromo-2-hydroxy-N-methylbenzamide
CID 104872346
N-(5-aminopentyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 107206606

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide?
The IUPAC name of N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide (CID 107732751) is N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide.
What is the SMILES notation for N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide?
The canonical SMILES for N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide is CN(CCCCCBr)C(=O)c1cc(I)ccc1O.
What is the InChIKey of N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide?
The InChIKey is DVMQTRVMIKXMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrINO2/c1-16(8-4-2-3-7-14)13(18)11-9-10(15)5-6-12(11)17/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide?
N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide has a molecular weight of 426.09 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-2-hydroxy-5-iodo-N-methylbenzamide is sourced from PubChem (CID 107732751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).