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

C15H21BrClNO — CID 106144084

IUPAC2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCC(C)(C)CCCCl)c1
InChIInChI=1S/C15H21BrClNO/c1-11-5-6-13(16)12(9-11)14(19)18-10-15(2,3)7-4-8-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyDGAXFPMERALYQA-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.53
Rot. Bonds6

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

2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide (PubChem CID 106144084) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
PubChem CID106144084
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCC(C)(C)CCCCl)c1
InChIInChI=1S/C15H21BrClNO/c1-11-5-6-13(16)12(9-11)14(19)18-10-15(2,3)7-4-8-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyDGAXFPMERALYQA-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

2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide
CID 114149339
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
CID 106144494
2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
CID 107846583
3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 81109719
2,5-dibromo-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 104920342
5-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-hydroxybenzamide
CID 114149605
N-(5-chloro-2,2-dimethylpentyl)-3-methylbenzamide
CID 114149573
2-bromo-5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899354
2-bromo-5-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 113258866
2,5-dichloro-N-(5-chloro-2,2-dimethylpentyl)benzamide
CID 106144748
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide (CID 106144084) is 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCC(C)(C)CCCCl)c1.
What is the InChIKey of 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide?
The InChIKey is DGAXFPMERALYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-11-5-6-13(16)12(9-11)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 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide?
2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-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 2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide is sourced from PubChem (CID 106144084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).