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

C15H21Br2NO — CID 106145102

IUPAC3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CCCBr)cc1Br
InChIInChI=1S/C15H21Br2NO/c1-11-5-6-12(9-13(11)17)14(19)18-10-15(2,3)7-4-8-16/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeySQCOTTPNPZMUGB-UHFFFAOYSA-N
MW391.15 g/mol
LogP4.69
Rot. Bonds6

About 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide

3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide (PubChem CID 106145102) has the molecular formula C15H21Br2NO and a molecular weight of 391.15 g/mol. Its IUPAC name is 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
PubChem CID106145102
Molecular FormulaC15H21Br2NO
Molecular Weight391.15 g/mol
Exact Mass389.00
IUPAC Name3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CCCBr)cc1Br
InChIInChI=1S/C15H21Br2NO/c1-11-5-6-12(9-13(11)17)14(19)18-10-15(2,3)7-4-8-16/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeySQCOTTPNPZMUGB-UHFFFAOYSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 54.69
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-(5-bromo-2,2-dimethylpentyl)benzamide
CID 114149699
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
CID 114149394
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388
N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 106145651
N-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylbenzamide
CID 103899541
4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285495
N-(4-bromo-2,2-dimethylbutyl)-4-chloro-3-methylbenzamide
CID 114149501
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115364776
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717
N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936
N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide
CID 106145115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide (CID 106145102) is 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)(C)CCCBr)cc1Br.
What is the InChIKey of 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide?
The InChIKey is SQCOTTPNPZMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO/c1-11-5-6-12(9-13(11)17)14(19)18-10-15(2,3)7-4-8-16/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide?
3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide has a molecular weight of 391.15 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide is sourced from PubChem (CID 106145102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).