N-(4-bromobutyl)-2-methoxy-5-methylbenzamide

C13H18BrNO2 — CID 106846001

IUPACN-(4-bromobutyl)-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NCCCCBr
InChIInChI=1S/C13H18BrNO2/c1-10-5-6-12(17-2)11(9-10)13(16)15-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyKAAIPVTYSFGSIJ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds6

About N-(4-bromobutyl)-2-methoxy-5-methylbenzamide

N-(4-bromobutyl)-2-methoxy-5-methylbenzamide (PubChem CID 106846001) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(4-bromobutyl)-2-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-2-methoxy-5-methylbenzamide
PubChem CID106846001
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(4-bromobutyl)-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NCCCCBr
InChIInChI=1S/C13H18BrNO2/c1-10-5-6-12(17-2)11(9-10)13(16)15-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyKAAIPVTYSFGSIJ-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-(4-bromobutyl)-2-methoxybenzamide
CID 106845963
N-(3-azidopropyl)-2-methoxy-5-methylbenzamide
CID 62503381
N-(5-bromopentyl)-2,4-dimethylbenzamide
CID 107321862
5-bromo-N-[8-[(5-bromo-2-methoxybenzoyl)amino]octyl]-2-methoxybenzamide
CID 17233433
2-bromo-N-(6-bromohexyl)-4-methylbenzamide
CID 107847962
N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110761060
N-(6-bromohexyl)-2-hydroxy-4-methylbenzamide
CID 107847815
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
N-(6-bromohexyl)-2-chloro-4-methylbenzamide
CID 107847912
2-methoxy-5-methyl-N-(2-sulfamoylethyl)benzamide
CID 61066846
N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide
CID 106845988
N-(6-bromohexyl)-2,3-dimethoxybenzamide
CID 107847510

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-2-methoxy-5-methylbenzamide?
The IUPAC name of N-(4-bromobutyl)-2-methoxy-5-methylbenzamide (CID 106846001) is N-(4-bromobutyl)-2-methoxy-5-methylbenzamide.
What is the SMILES notation for N-(4-bromobutyl)-2-methoxy-5-methylbenzamide?
The canonical SMILES for N-(4-bromobutyl)-2-methoxy-5-methylbenzamide is COc1ccc(C)cc1C(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-2-methoxy-5-methylbenzamide?
The InChIKey is KAAIPVTYSFGSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10-5-6-12(17-2)11(9-10)13(16)15-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromobutyl)-2-methoxy-5-methylbenzamide?
N-(4-bromobutyl)-2-methoxy-5-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 106846001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).