N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide

C13H18BrNO — CID 83179546

IUPACN-(4-bromobutan-2-yl)-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC(C)CCBr)c1
InChIInChI=1S/C13H18BrNO/c1-9-4-5-10(2)12(8-9)13(16)15-11(3)6-7-14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
InChIKeyJPFLTQWGFFJJQQ-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.21
Rot. Bonds4

About N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide

N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide (PubChem CID 83179546) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-2,5-dimethylbenzamide
PubChem CID83179546
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-(4-bromobutan-2-yl)-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC(C)CCBr)c1
InChIInChI=1S/C13H18BrNO/c1-9-4-5-10(2)12(8-9)13(16)15-11(3)6-7-14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
InChIKeyJPFLTQWGFFJJQQ-UHFFFAOYSA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 83180515
N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430
N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide
CID 113274960
N-(4-bromobutan-2-yl)-4-methylbenzamide
CID 83180516
2,5-dimethyl-N-(3-oxopentan-2-yl)benzamide
CID 64997381
N-(4-bromobutan-2-yl)-2,5-dichlorobenzamide
CID 83179376
2,5-dimethyl-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 94625056
N-[1-(3,4-dimethylphenoxy)propan-2-yl]-2,5-dimethylbenzamide
CID 133163829
N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide
CID 83179699
2,5-dimethyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]benzamide
CID 100614435
2,5-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299876
5-chloro-N-(4-hydroxybutan-2-yl)-2-methylbenzamide
CID 115532903

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide (CID 83179546) is N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)NC(C)CCBr)c1.
What is the InChIKey of N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide?
The InChIKey is JPFLTQWGFFJJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-4-5-10(2)12(8-9)13(16)15-11(3)6-7-14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16).
What are the key properties of N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide?
N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide has a molecular weight of 284.20 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide is sourced from PubChem (CID 83179546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).