N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide

C13H18BrNO2 — CID 107673198

IUPACN-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(O)cc1C
InChIInChI=1S/C13H18BrNO2/c1-3-10(6-7-14)15-13(17)12-5-4-11(16)8-9(12)2/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyYLJBBAYXGWWLAZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.99
Rot. Bonds5

About N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide

N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide (PubChem CID 107673198) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide
PubChem CID107673198
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(O)cc1C
InChIInChI=1S/C13H18BrNO2/c1-3-10(6-7-14)15-13(17)12-5-4-11(16)8-9(12)2/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyYLJBBAYXGWWLAZ-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.99
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-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
N-(1-bromo-4-methylpentan-2-yl)-4-hydroxy-2-methylbenzamide
CID 107673096
N-(1-cyclopropylbutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 103865517
N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide
CID 113496406
N-(1-cyanobutyl)-4-hydroxy-2-methylbenzamide
CID 103865389
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
4-hydroxy-2-methyl-N-octan-2-ylbenzamide
CID 103865158
4-hydroxy-N-(5-hydroxypentan-2-yl)-2-methylbenzamide
CID 103865756
N-(2-bromo-1-phenylethyl)-4-hydroxy-2-methylbenzamide
CID 107673091
(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid
CID 114004847
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methylbenzamide
CID 107211238
3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide
CID 107994222

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide?
The IUPAC name of N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide (CID 107673198) is N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide?
The canonical SMILES for N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide is CCC(CCBr)NC(=O)c1ccc(O)cc1C.
What is the InChIKey of N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide?
The InChIKey is YLJBBAYXGWWLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-10(6-7-14)15-13(17)12-5-4-11(16)8-9(12)2/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide?
N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide is sourced from PubChem (CID 107673198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).