6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid

C15H19BrN2O2 — CID 107275490

IUPAC6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
SMILESCCC(CCNc1ccc(C#N)c(Br)c1)CCC(=O)O
InChIInChI=1S/C15H19BrN2O2/c1-2-11(3-6-15(19)20)7-8-18-13-5-4-12(10-17)14(16)9-13/h4-5,9,11,18H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyHTVFXYSBYAERDB-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.01
Rot. Bonds8

About 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid

6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid (PubChem CID 107275490) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
PubChem CID107275490
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
SMILESCCC(CCNc1ccc(C#N)c(Br)c1)CCC(=O)O
InChIInChI=1S/C15H19BrN2O2/c1-2-11(3-6-15(19)20)7-8-18-13-5-4-12(10-17)14(16)9-13/h4-5,9,11,18H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyHTVFXYSBYAERDB-UHFFFAOYSA-N
XLogP4.01
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
CID 81296744
4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
CID 114901041
6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid
CID 81285260
2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 107280291
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107997918
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid?
The IUPAC name of 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid (CID 107275490) is 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid.
What is the SMILES notation for 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid?
The canonical SMILES for 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid is CCC(CCNc1ccc(C#N)c(Br)c1)CCC(=O)O.
What is the InChIKey of 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid?
The InChIKey is HTVFXYSBYAERDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-2-11(3-6-15(19)20)7-8-18-13-5-4-12(10-17)14(16)9-13/h4-5,9,11,18H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid?
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid has a molecular weight of 339.23 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid is sourced from PubChem (CID 107275490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).