3-bromo-5-methyl-N-octylbenzamide

C16H24BrNO — CID 104852918

IUPAC3-bromo-5-methyl-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C16H24BrNO/c1-3-4-5-6-7-8-9-18-16(19)14-10-13(2)11-15(17)12-14/h10-12H,3-9H2,1-2H3,(H,18,19)
InChIKeyNNDGKQKTFUOGCK-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.85
Rot. Bonds8

About 3-bromo-5-methyl-N-octylbenzamide

3-bromo-5-methyl-N-octylbenzamide (PubChem CID 104852918) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-octylbenzamide.

Molecular Properties

Compound Name3-bromo-5-methyl-N-octylbenzamide
PubChem CID104852918
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name3-bromo-5-methyl-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C16H24BrNO/c1-3-4-5-6-7-8-9-18-16(19)14-10-13(2)11-15(17)12-14/h10-12H,3-9H2,1-2H3,(H,18,19)
InChIKeyNNDGKQKTFUOGCK-UHFFFAOYSA-N
XLogP4.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
N-butyl-3,5-dimethylbenzamide
CID 17190927
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide
CID 104852499
4-bromo-N-hexadecylbenzamide
CID 54791037
3-bromo-5-methyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 99606290
N-hexyl-3-methyl-5-sulfamoylbenzamide
CID 65380984
3-bromo-N-dodecylbenzamide
CID 603918
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
CID 114171378

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-octylbenzamide?
The IUPAC name of 3-bromo-5-methyl-N-octylbenzamide (CID 104852918) is 3-bromo-5-methyl-N-octylbenzamide.
What is the SMILES notation for 3-bromo-5-methyl-N-octylbenzamide?
The canonical SMILES for 3-bromo-5-methyl-N-octylbenzamide is CCCCCCCCNC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-5-methyl-N-octylbenzamide?
The InChIKey is NNDGKQKTFUOGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-4-5-6-7-8-9-18-16(19)14-10-13(2)11-15(17)12-14/h10-12H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-bromo-5-methyl-N-octylbenzamide?
3-bromo-5-methyl-N-octylbenzamide has a molecular weight of 326.28 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-octylbenzamide is sourced from PubChem (CID 104852918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).