2-bromo-N-(3-chloropropyl)-5-methylbenzamide

C11H13BrClNO — CID 81111537

IUPAC2-bromo-N-(3-chloropropyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCl)c1
InChIInChI=1S/C11H13BrClNO/c1-8-3-4-10(12)9(7-8)11(15)14-6-2-5-13/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyCNZUNEMGZFLBGJ-UHFFFAOYSA-N
MW290.59 g/mol
LogP3.12
Rot. Bonds4

About 2-bromo-N-(3-chloropropyl)-5-methylbenzamide

2-bromo-N-(3-chloropropyl)-5-methylbenzamide (PubChem CID 81111537) has the molecular formula C11H13BrClNO and a molecular weight of 290.59 g/mol. Its IUPAC name is 2-bromo-N-(3-chloropropyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloropropyl)-5-methylbenzamide
PubChem CID81111537
Molecular FormulaC11H13BrClNO
Molecular Weight290.59 g/mol
Exact Mass288.99
IUPAC Name2-bromo-N-(3-chloropropyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCl)c1
InChIInChI=1S/C11H13BrClNO/c1-8-3-4-10(12)9(7-8)11(15)14-6-2-5-13/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyCNZUNEMGZFLBGJ-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 53.12
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

2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
CID 107846583
N-(4-aminobutyl)-2-bromo-5-methylbenzamide
CID 81109723
2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
CID 103918853
2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
CID 106144084
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
2-bromo-N-(2-chloropropyl)-5-methylbenzamide
CID 114296737
N-(5-chloropentyl)-2-fluoro-4-methylbenzamide
CID 107320953
2-bromo-N-[2-(methanesulfonamido)ethyl]-5-methylbenzamide
CID 80980104
2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide
CID 114302504

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloropropyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(3-chloropropyl)-5-methylbenzamide (CID 81111537) is 2-bromo-N-(3-chloropropyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-chloropropyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(3-chloropropyl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCCCCl)c1.
What is the InChIKey of 2-bromo-N-(3-chloropropyl)-5-methylbenzamide?
The InChIKey is CNZUNEMGZFLBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO/c1-8-3-4-10(12)9(7-8)11(15)14-6-2-5-13/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 2-bromo-N-(3-chloropropyl)-5-methylbenzamide?
2-bromo-N-(3-chloropropyl)-5-methylbenzamide has a molecular weight of 290.59 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloropropyl)-5-methylbenzamide is sourced from PubChem (CID 81111537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).