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

C12H16BrNO — CID 83180516

IUPACN-(4-bromobutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)CCBr)cc1
InChIInChI=1S/C12H16BrNO/c1-9-3-5-11(6-4-9)12(15)14-10(2)7-8-13/h3-6,10H,7-8H2,1-2H3,(H,14,15)
InChIKeyZNHSUNUCWIHQKQ-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.90
Rot. Bonds4

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

N-(4-bromobutan-2-yl)-4-methylbenzamide (PubChem CID 83180516) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-4-methylbenzamide
PubChem CID83180516
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-(4-bromobutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)CCBr)cc1
InChIInChI=1S/C12H16BrNO/c1-9-3-5-11(6-4-9)12(15)14-10(2)7-8-13/h3-6,10H,7-8H2,1-2H3,(H,14,15)
InChIKeyZNHSUNUCWIHQKQ-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.90
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

4-methyl-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 836976
N-(4-bromobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 83178455
N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide
CID 83179546
N-(4-bromobutan-2-yl)-5-methylfuran-3-carboxamide
CID 114823351
N-(5-bromopentan-2-yl)-4-chlorobenzamide
CID 114316555
N-[(2R,3R)-3-hydroxybutan-2-yl]-4-methylbenzamide
CID 167046854
4-(bromomethyl)-N-pentan-2-ylbenzamide
CID 102850779
4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180672
N-(4-bromobutan-2-yl)-3-chlorobenzamide
CID 83179175
N-(1-aminoethyl)-4-methylbenzamide;hydrochloride
CID 18770702
N-[(1S)-1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-methylbenzamide
CID 27349912
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-4-methylbenzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-4-methylbenzamide (CID 83180516) is N-(4-bromobutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-4-methylbenzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)CCBr)cc1.
What is the InChIKey of N-(4-bromobutan-2-yl)-4-methylbenzamide?
The InChIKey is ZNHSUNUCWIHQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9-3-5-11(6-4-9)12(15)14-10(2)7-8-13/h3-6,10H,7-8H2,1-2H3,(H,14,15).
What are the key properties of N-(4-bromobutan-2-yl)-4-methylbenzamide?
N-(4-bromobutan-2-yl)-4-methylbenzamide has a molecular weight of 270.17 g/mol, XLogP of 2.90, 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)-4-methylbenzamide is sourced from PubChem (CID 83180516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).