4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide

C15H21BrClNO — CID 106144494

IUPAC4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCC(C)(C)CCCCl
InChIInChI=1S/C15H21BrClNO/c1-11-9-12(16)5-6-13(11)14(19)18-10-15(2,3)7-4-8-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyBGUBTVUZHZFSSR-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.53
Rot. Bonds6

About 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide

4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide (PubChem CID 106144494) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
PubChem CID106144494
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCC(C)(C)CCCCl
InChIInChI=1S/C15H21BrClNO/c1-11-9-12(16)5-6-13(11)14(19)18-10-15(2,3)7-4-8-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyBGUBTVUZHZFSSR-UHFFFAOYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.53
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-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364523
5-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-hydroxybenzamide
CID 114149605
2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
CID 106144084
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065
4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372737
5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364480
4-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylbenzamide
CID 103899859
N-(5-chloro-2,2-dimethylpentyl)-2,6-dimethylbenzamide
CID 114149603
2,5-dichloro-N-(5-chloro-2,2-dimethylpentyl)benzamide
CID 106144748
2,5-dibromo-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 104920342
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzamide
CID 103839610
N-(5-amino-2,2-dimethylpentyl)-4-fluoro-2-methylbenzamide
CID 106140917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide (CID 106144494) is 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NCC(C)(C)CCCCl.
What is the InChIKey of 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide?
The InChIKey is BGUBTVUZHZFSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-11-9-12(16)5-6-13(11)14(19)18-10-15(2,3)7-4-8-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide?
4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide has a molecular weight of 346.70 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide is sourced from PubChem (CID 106144494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).