3-bromo-N-(4-bromopentyl)-2-methylbenzamide

C13H17Br2NO — CID 106130435

IUPAC3-bromo-N-(4-bromopentyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCCCC(C)Br
InChIInChI=1S/C13H17Br2NO/c1-9(14)5-4-8-16-13(17)11-6-3-7-12(15)10(11)2/h3,6-7,9H,4-5,8H2,1-2H3,(H,16,17)
InChIKeyDHFSSQCHEABDLY-UHFFFAOYSA-N
MW363.09 g/mol
LogP4.05
Rot. Bonds5

About 3-bromo-N-(4-bromopentyl)-2-methylbenzamide

3-bromo-N-(4-bromopentyl)-2-methylbenzamide (PubChem CID 106130435) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is 3-bromo-N-(4-bromopentyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-bromopentyl)-2-methylbenzamide
PubChem CID106130435
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name3-bromo-N-(4-bromopentyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCCCC(C)Br
InChIInChI=1S/C13H17Br2NO/c1-9(14)5-4-8-16-13(17)11-6-3-7-12(15)10(11)2/h3,6-7,9H,4-5,8H2,1-2H3,(H,16,17)
InChIKeyDHFSSQCHEABDLY-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.05
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-(4-bromopentyl)benzamide
CID 106131142
3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 111470382
3-bromo-N-(2-bromopropyl)-2-methylbenzamide
CID 114308590
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide
CID 115659875
N-(4-bromopentyl)-2,6-difluorobenzamide
CID 106130576
3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide
CID 111471803
3-bromo-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzamide
CID 81485364
N-(4-bromopentyl)-2-(difluoromethoxy)benzamide
CID 106130417
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
N-(4-bromopentyl)-4-chloro-2-methylbenzamide
CID 106131582
3-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzamide
CID 115659844

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-bromopentyl)-2-methylbenzamide?
The IUPAC name of 3-bromo-N-(4-bromopentyl)-2-methylbenzamide (CID 106130435) is 3-bromo-N-(4-bromopentyl)-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-bromopentyl)-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-(4-bromopentyl)-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NCCCC(C)Br.
What is the InChIKey of 3-bromo-N-(4-bromopentyl)-2-methylbenzamide?
The InChIKey is DHFSSQCHEABDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-9(14)5-4-8-16-13(17)11-6-3-7-12(15)10(11)2/h3,6-7,9H,4-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-(4-bromopentyl)-2-methylbenzamide?
3-bromo-N-(4-bromopentyl)-2-methylbenzamide has a molecular weight of 363.09 g/mol, XLogP of 4.05, 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-bromopentyl)-2-methylbenzamide is sourced from PubChem (CID 106130435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).