2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide

C14H19BrClNO — CID 114149339

IUPAC2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CCCl)c(Br)c1
InChIInChI=1S/C14H19BrClNO/c1-10-4-5-11(12(15)8-10)13(18)17-9-14(2,3)6-7-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLRECXONLZRBRJP-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.14
Rot. Bonds5

About 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide

2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide (PubChem CID 114149339) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide
PubChem CID114149339
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CCCl)c(Br)c1
InChIInChI=1S/C14H19BrClNO/c1-10-4-5-11(12(15)8-10)13(18)17-9-14(2,3)6-7-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLRECXONLZRBRJP-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.14
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

2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
CID 106144084
2-bromo-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103825239
2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772342
2-bromo-4-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 107994084
4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
CID 106144494
N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
CID 106142636
5-chloro-N-(4-chloro-2,2-dimethylbutyl)-2-fluorobenzamide
CID 106143106
2,5-dibromo-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 104920342
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 114149338
3,5-dichloro-N-(4-chloro-2,2-dimethylbutyl)benzamide
CID 114149347
N-(3-amino-2,2-dimethylpropyl)-2-hydroxy-4-methylbenzamide
CID 115365709
N-(2,2-dimethylbutyl)-2-hydroxy-4-methylbenzamide
CID 103462004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide (CID 114149339) is 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)(C)CCCl)c(Br)c1.
What is the InChIKey of 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide?
The InChIKey is LRECXONLZRBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-10-4-5-11(12(15)8-10)13(18)17-9-14(2,3)6-7-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide?
2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide has a molecular weight of 332.67 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide is sourced from PubChem (CID 114149339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).