4-bromo-N-heptan-2-ylbenzamide

C14H20BrNO — CID 3735409

IUPAC4-bromo-N-heptan-2-ylbenzamide
SMILESCCCCCC(C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO/c1-3-4-5-6-11(2)16-14(17)12-7-9-13(15)10-8-12/h7-11H,3-6H2,1-2H3,(H,16,17)
InChIKeyZSQBLUPRJZIIGP-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.15
Rot. Bonds6

About 4-bromo-N-heptan-2-ylbenzamide

4-bromo-N-heptan-2-ylbenzamide (PubChem CID 3735409) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-bromo-N-heptan-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-N-heptan-2-ylbenzamide
PubChem CID3735409
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-bromo-N-heptan-2-ylbenzamide
SMILESCCCCCC(C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO/c1-3-4-5-6-11(2)16-14(17)12-7-9-13(15)10-8-12/h7-11H,3-6H2,1-2H3,(H,16,17)
InChIKeyZSQBLUPRJZIIGP-UHFFFAOYSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.15
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

4-(bromomethyl)-N-octan-2-ylbenzamide
CID 102851160
N-octan-2-yl-4-sulfanylbenzamide
CID 107025266
4-(aminomethyl)-N-heptan-2-ylbenzamide
CID 43575776
N-octan-2-yl-4-(propylamino)benzamide
CID 63500795
2,4-dibromo-N-heptan-2-ylbenzamide
CID 114019926
4-fluoro-N-hexan-2-ylbenzamide
CID 62199480
5-bromo-N-heptan-2-ylpyridine-2-carboxamide
CID 55153825
4-bromo-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115636139
4-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 115662215
4-bromo-2-hydroxy-N-octan-2-ylbenzamide
CID 55223939
5-bromo-2-fluoro-N-octan-2-ylbenzamide
CID 55222984
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-heptan-2-ylbenzamide?
The IUPAC name of 4-bromo-N-heptan-2-ylbenzamide (CID 3735409) is 4-bromo-N-heptan-2-ylbenzamide.
What is the SMILES notation for 4-bromo-N-heptan-2-ylbenzamide?
The canonical SMILES for 4-bromo-N-heptan-2-ylbenzamide is CCCCCC(C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-heptan-2-ylbenzamide?
The InChIKey is ZSQBLUPRJZIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-4-5-6-11(2)16-14(17)12-7-9-13(15)10-8-12/h7-11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-N-heptan-2-ylbenzamide?
4-bromo-N-heptan-2-ylbenzamide has a molecular weight of 298.22 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-heptan-2-ylbenzamide is sourced from PubChem (CID 3735409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).