N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide

C12H16BrNO2 — CID 83180515

IUPACN-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NC(C)CCBr)c1
InChIInChI=1S/C12H16BrNO2/c1-8-3-4-11(15)10(7-8)12(16)14-9(2)5-6-13/h3-4,7,9,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyKGUPZIIGPZGHEQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.60
Rot. Bonds4

About N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide

N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide (PubChem CID 83180515) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide
PubChem CID83180515
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NC(C)CCBr)c1
InChIInChI=1S/C12H16BrNO2/c1-8-3-4-11(15)10(7-8)12(16)14-9(2)5-6-13/h3-4,7,9,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyKGUPZIIGPZGHEQ-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide
CID 83179546
2-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-5-methylbenzamide
CID 79030607
2-hydroxy-5-methyl-N-(4-methylpentan-2-yl)benzamide
CID 43372458
N-[4-(dimethylamino)butan-2-yl]-2-hydroxy-5-methylbenzamide
CID 54968038
2-hydroxy-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115636004
2-hydroxy-5-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 42909032
2-hydroxy-5-methyl-N-(3-methylbutan-2-yl)benzamide
CID 43084907
N-(1-chloro-4-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 114177673
N-(4-bromobutan-2-yl)-4-methylbenzamide
CID 83180516
N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide
CID 114313317
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]pentanoic acid
CID 107563235
2-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 103920351

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide (CID 83180515) is N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide is Cc1ccc(O)c(C(=O)NC(C)CCBr)c1.
What is the InChIKey of N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide?
The InChIKey is KGUPZIIGPZGHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-3-4-11(15)10(7-8)12(16)14-9(2)5-6-13/h3-4,7,9,15H,5-6H2,1-2H3,(H,14,16).
What are the key properties of N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide?
N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide has a molecular weight of 286.17 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 83180515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).