3-bromo-N-pentan-3-ylbenzamide

C12H16BrNO — CID 884947

IUPAC3-bromo-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO/c1-3-11(4-2)14-12(15)9-6-5-7-10(13)8-9/h5-8,11H,3-4H2,1-2H3,(H,14,15)
InChIKeySOFVIJAAWIYFJN-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.37
Rot. Bonds4

About 3-bromo-N-pentan-3-ylbenzamide

3-bromo-N-pentan-3-ylbenzamide (PubChem CID 884947) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 3-bromo-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name3-bromo-N-pentan-3-ylbenzamide
PubChem CID884947
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name3-bromo-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO/c1-3-11(4-2)14-12(15)9-6-5-7-10(13)8-9/h5-8,11H,3-4H2,1-2H3,(H,14,15)
InChIKeySOFVIJAAWIYFJN-UHFFFAOYSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-pentan-3-ylbenzamide?
The IUPAC name of 3-bromo-N-pentan-3-ylbenzamide (CID 884947) is 3-bromo-N-pentan-3-ylbenzamide.
What is the SMILES notation for 3-bromo-N-pentan-3-ylbenzamide?
The canonical SMILES for 3-bromo-N-pentan-3-ylbenzamide is CCC(CC)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-pentan-3-ylbenzamide?
The InChIKey is SOFVIJAAWIYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-11(4-2)14-12(15)9-6-5-7-10(13)8-9/h5-8,11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-N-pentan-3-ylbenzamide?
3-bromo-N-pentan-3-ylbenzamide has a molecular weight of 270.17 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-pentan-3-ylbenzamide is sourced from PubChem (CID 884947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).