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

C16H21BrN2O2 — CID 82785130

IUPAC4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCNc1ccc(C#N)cc1Br)CCC(=O)O
InChIInChI=1S/C16H21BrN2O2/c1-11(2)13(4-6-16(20)21)7-8-19-15-5-3-12(10-18)9-14(15)17/h3,5,9,11,13,19H,4,6-8H2,1-2H3,(H,20,21)
InChIKeyIWHBJZFJWMEWOW-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.26
Rot. Bonds8

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

4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid (PubChem CID 82785130) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid
PubChem CID82785130
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCNc1ccc(C#N)cc1Br)CCC(=O)O
InChIInChI=1S/C16H21BrN2O2/c1-11(2)13(4-6-16(20)21)7-8-19-15-5-3-12(10-18)9-14(15)17/h3,5,9,11,13,19H,4,6-8H2,1-2H3,(H,20,21)
InChIKeyIWHBJZFJWMEWOW-UHFFFAOYSA-N
XLogP4.26
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 107789472
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-bromo-4-(propylamino)benzonitrile
CID 43722910
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107789738
N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 60852002
3-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82798127
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid?
The IUPAC name of 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid (CID 82785130) is 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid is CC(C)C(CCNc1ccc(C#N)cc1Br)CCC(=O)O.
What is the InChIKey of 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid?
The InChIKey is IWHBJZFJWMEWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-11(2)13(4-6-16(20)21)7-8-19-15-5-3-12(10-18)9-14(15)17/h3,5,9,11,13,19H,4,6-8H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid?
4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid has a molecular weight of 353.26 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid is sourced from PubChem (CID 82785130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).