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

C12H15Br2NO — CID 114312710

IUPAC2-bromo-N-(3-bromobutyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCC(C)Br)c1
InChIInChI=1S/C12H15Br2NO/c1-8-3-4-11(14)10(7-8)12(16)15-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyPRIIQYCTJPNGFW-UHFFFAOYSA-N
MW349.07 g/mol
LogP3.66
Rot. Bonds4

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

2-bromo-N-(3-bromobutyl)-5-methylbenzamide (PubChem CID 114312710) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 2-bromo-N-(3-bromobutyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-bromobutyl)-5-methylbenzamide
PubChem CID114312710
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name2-bromo-N-(3-bromobutyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCC(C)Br)c1
InChIInChI=1S/C12H15Br2NO/c1-8-3-4-11(14)10(7-8)12(16)15-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyPRIIQYCTJPNGFW-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
2-bromo-5-methyl-N-(3-phenylbutyl)benzamide
CID 80999630
2-bromo-N-(2-chloropropyl)-5-methylbenzamide
CID 114296737
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
N-(4-aminobutyl)-2-bromo-5-methylbenzamide
CID 81109723
2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
CID 103918853
2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 81002289
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
CID 107846583
4-bromo-N-(3-bromobutyl)-2-methylbenzamide
CID 114312653
2-bromo-N-(2,2-difluoroethyl)-5-methylbenzamide
CID 81002658

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-bromobutyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(3-bromobutyl)-5-methylbenzamide (CID 114312710) is 2-bromo-N-(3-bromobutyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-bromobutyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(3-bromobutyl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCCC(C)Br)c1.
What is the InChIKey of 2-bromo-N-(3-bromobutyl)-5-methylbenzamide?
The InChIKey is PRIIQYCTJPNGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO/c1-8-3-4-11(14)10(7-8)12(16)15-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-N-(3-bromobutyl)-5-methylbenzamide?
2-bromo-N-(3-bromobutyl)-5-methylbenzamide has a molecular weight of 349.07 g/mol, XLogP of 3.66, 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-bromobutyl)-5-methylbenzamide is sourced from PubChem (CID 114312710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).