4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide

C13H17BrClNO — CID 115364523

IUPAC4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCC(C)(C)CCl
InChIInChI=1S/C13H17BrClNO/c1-9-6-10(14)4-5-11(9)12(17)16-8-13(2,3)7-15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyJKDUNNPHRMSWDD-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.75
Rot. Bonds4

About 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide

4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide (PubChem CID 115364523) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
PubChem CID115364523
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCC(C)(C)CCl
InChIInChI=1S/C13H17BrClNO/c1-9-6-10(14)4-5-11(9)12(17)16-8-13(2,3)7-15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyJKDUNNPHRMSWDD-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.75
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

5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364480
4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
CID 106144494
5-bromo-2-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 115364457
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065
4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372737
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzamide
CID 103839610
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
2-bromo-4-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 107994084
5-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 82890585
2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide
CID 115364720
4-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-hydroxybenzamide
CID 115364597
N-(3-chloro-2,2-dimethylpropyl)-2,6-dimethylpyridine-3-carboxamide
CID 115364657

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide (CID 115364523) is 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NCC(C)(C)CCl.
What is the InChIKey of 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide?
The InChIKey is JKDUNNPHRMSWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9-6-10(14)4-5-11(9)12(17)16-8-13(2,3)7-15/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide?
4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide is sourced from PubChem (CID 115364523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).