3-bromo-N-(4-bromobutyl)-5-methylbenzamide

C12H15Br2NO — CID 106845608

IUPAC3-bromo-N-(4-bromobutyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCCCBr)c1
InChIInChI=1S/C12H15Br2NO/c1-9-6-10(8-11(14)7-9)12(16)15-5-3-2-4-13/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyKPMDXECLFPFYOP-UHFFFAOYSA-N
MW349.07 g/mol
LogP3.66
Rot. Bonds5

About 3-bromo-N-(4-bromobutyl)-5-methylbenzamide

3-bromo-N-(4-bromobutyl)-5-methylbenzamide (PubChem CID 106845608) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 3-bromo-N-(4-bromobutyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-bromobutyl)-5-methylbenzamide
PubChem CID106845608
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name3-bromo-N-(4-bromobutyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCCCBr)c1
InChIInChI=1S/C12H15Br2NO/c1-9-6-10(8-11(14)7-9)12(16)15-5-3-2-4-13/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyKPMDXECLFPFYOP-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 53.66
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

3-bromo-5-methyl-N-octylbenzamide
CID 104852918
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
N-(5-bromopentyl)-3-chloro-5-methylbenzamide
CID 107321722
3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide
CID 104852499
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
CID 114171378
3-bromo-N-(3-hydroxybutyl)-5-methylbenzamide
CID 104852776
3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
CID 104852958
N-butyl-3,5-dimethylbenzamide
CID 17190927
3-bromo-5-methyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 99606290

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-bromobutyl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(4-bromobutyl)-5-methylbenzamide (CID 106845608) is 3-bromo-N-(4-bromobutyl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-bromobutyl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(4-bromobutyl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NCCCCBr)c1.
What is the InChIKey of 3-bromo-N-(4-bromobutyl)-5-methylbenzamide?
The InChIKey is KPMDXECLFPFYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO/c1-9-6-10(8-11(14)7-9)12(16)15-5-3-2-4-13/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-(4-bromobutyl)-5-methylbenzamide?
3-bromo-N-(4-bromobutyl)-5-methylbenzamide has a molecular weight of 349.07 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-bromobutyl)-5-methylbenzamide is sourced from PubChem (CID 106845608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).