4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid

C16H21BrN2O2 — CID 114901041

IUPAC4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
SMILESCCCC(CCNc1cc(Br)ccc1C#N)CCC(=O)O
InChIInChI=1S/C16H21BrN2O2/c1-2-3-12(4-7-16(20)21)8-9-19-15-10-14(17)6-5-13(15)11-18/h5-6,10,12,19H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyZULYHDXVSJOVCM-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.40
Rot. Bonds9

About 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid

4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid (PubChem CID 114901041) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
PubChem CID114901041
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
SMILESCCCC(CCNc1cc(Br)ccc1C#N)CCC(=O)O
InChIInChI=1S/C16H21BrN2O2/c1-2-3-12(4-7-16(20)21)8-9-19-15-10-14(17)6-5-13(15)11-18/h5-6,10,12,19H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyZULYHDXVSJOVCM-UHFFFAOYSA-N
XLogP4.40
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
CID 81296744
4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
CID 106115782
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
CID 107797820
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
4-[2-[(4-cyano-6-methyl-2-pyridinyl)amino]ethyl]heptanoic acid
CID 114765429
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 114002525
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
CID 114002445
2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid?
The IUPAC name of 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid (CID 114901041) is 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid?
The canonical SMILES for 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid is CCCC(CCNc1cc(Br)ccc1C#N)CCC(=O)O.
What is the InChIKey of 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid?
The InChIKey is ZULYHDXVSJOVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-2-3-12(4-7-16(20)21)8-9-19-15-10-14(17)6-5-13(15)11-18/h5-6,10,12,19H,2-4,7-9H2,1H3,(H,20,21).
What are the key properties of 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid?
4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid has a molecular weight of 353.26 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid is sourced from PubChem (CID 114901041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).