N-(4-bromobutyl)-2-methylbenzamide

C12H16BrNO — CID 106845968

IUPACN-(4-bromobutyl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCCCBr
InChIInChI=1S/C12H16BrNO/c1-10-6-2-3-7-11(10)12(15)14-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)
InChIKeyWWGMXWRDFWXGOK-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.90
Rot. Bonds5

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

N-(4-bromobutyl)-2-methylbenzamide (PubChem CID 106845968) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-(4-bromobutyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-2-methylbenzamide
PubChem CID106845968
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-(4-bromobutyl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCCCBr
InChIInChI=1S/C12H16BrNO/c1-10-6-2-3-7-11(10)12(15)14-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)
InChIKeyWWGMXWRDFWXGOK-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.90
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

N-(3-bromopropyl)-2-methylbenzamide
CID 43133629
N-(5-bromopentyl)-2-fluoro-3-methylbenzamide
CID 107322114
N-hexyl-2-methylbenzamide
CID 3017102
ethane;N-(2-hydroxyethyl)-2-methylbenzamide
CID 143093743
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
N-(5-bromopentyl)-2,4-dimethylbenzamide
CID 107321862
N-(4-bromobutyl)-5-fluoro-2-methylbenzamide
CID 106845986
N-(4-bromobutyl)-2-tert-butylbenzamide
CID 106846012
N-(4-bromobutyl)-2-methoxybenzamide
CID 106845963
N-(6-bromohexyl)-5-chloro-2-methylbenzamide
CID 107847963
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
N-(6-bromohexyl)-2-iodobenzamide
CID 107847400

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-2-methylbenzamide?
The IUPAC name of N-(4-bromobutyl)-2-methylbenzamide (CID 106845968) is N-(4-bromobutyl)-2-methylbenzamide.
What is the SMILES notation for N-(4-bromobutyl)-2-methylbenzamide?
The canonical SMILES for N-(4-bromobutyl)-2-methylbenzamide is Cc1ccccc1C(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-2-methylbenzamide?
The InChIKey is WWGMXWRDFWXGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-10-6-2-3-7-11(10)12(15)14-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15).
What are the key properties of N-(4-bromobutyl)-2-methylbenzamide?
N-(4-bromobutyl)-2-methylbenzamide has a molecular weight of 270.17 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-2-methylbenzamide is sourced from PubChem (CID 106845968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).