2-bromo-N-(6-chlorohexyl)-5-methylbenzamide

C14H19BrClNO — CID 107846583

IUPAC2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCCCCl)c1
InChIInChI=1S/C14H19BrClNO/c1-11-6-7-13(15)12(10-11)14(18)17-9-5-3-2-4-8-16/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyMVCPUIGSUQFTNN-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.29
Rot. Bonds7

About 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide

2-bromo-N-(6-chlorohexyl)-5-methylbenzamide (PubChem CID 107846583) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
PubChem CID107846583
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCCCCl)c1
InChIInChI=1S/C14H19BrClNO/c1-11-6-7-13(15)12(10-11)14(18)17-9-5-3-2-4-8-16/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyMVCPUIGSUQFTNN-UHFFFAOYSA-N
XLogP4.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 107321142
2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
CID 106144084
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
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2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
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2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
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2-bromo-N-(6-bromohexyl)-4-methylbenzamide
CID 107847962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide (CID 107846583) is 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCCCCCCCl)c1.
What is the InChIKey of 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide?
The InChIKey is MVCPUIGSUQFTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-11-6-7-13(15)12(10-11)14(18)17-9-5-3-2-4-8-16/h6-7,10H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide?
2-bromo-N-(6-chlorohexyl)-5-methylbenzamide has a molecular weight of 332.67 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-chlorohexyl)-5-methylbenzamide is sourced from PubChem (CID 107846583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).