3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide

C13H18INO2 — CID 107859822

IUPAC3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NC(CI)C(C)C
InChIInChI=1S/C13H18INO2/c1-8(2)11(7-14)15-13(17)10-5-4-6-12(16)9(10)3/h4-6,8,11,16H,7H2,1-3H3,(H,15,17)
InChIKeyHJEJAGWJNGZTMR-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.89
Rot. Bonds4

About 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide

3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide (PubChem CID 107859822) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
PubChem CID107859822
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NC(CI)C(C)C
InChIInChI=1S/C13H18INO2/c1-8(2)11(7-14)15-13(17)10-5-4-6-12(16)9(10)3/h4-6,8,11,16H,7H2,1-3H3,(H,15,17)
InChIKeyHJEJAGWJNGZTMR-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859798
2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide
CID 107859884
3-hydroxy-2-methyl-N-(3-methylbutan-2-yl)benzamide
CID 82786626
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 82829211
N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide
CID 107860038
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
3-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107860048
3-hydroxy-N-(4-hydroxybutan-2-yl)-2-methylbenzamide
CID 82839881
3-hydroxy-N-(5-hydroxypentan-2-yl)-2-methylbenzamide
CID 82829372
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide
CID 114178025
2-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-5-methoxybenzamide
CID 107859859
2-hydroxy-N-(2-methylpentan-3-yl)benzamide
CID 61465472

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide?
The IUPAC name of 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide (CID 107859822) is 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide?
The canonical SMILES for 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide is Cc1c(O)cccc1C(=O)NC(CI)C(C)C.
What is the InChIKey of 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide?
The InChIKey is HJEJAGWJNGZTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/c1-8(2)11(7-14)15-13(17)10-5-4-6-12(16)9(10)3/h4-6,8,11,16H,7H2,1-3H3,(H,15,17).
What are the key properties of 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide?
3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide has a molecular weight of 347.20 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 107859822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).