5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid

C13H15ClN2O2 — CID 104683258

IUPAC5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
SMILESCC(CCCNc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15ClN2O2/c1-9(13(17)18)3-2-6-16-11-5-4-10(8-15)12(14)7-11/h4-5,7,9,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyGLYLNHPKFGUZBM-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.12
Rot. Bonds6

About 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid

5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid (PubChem CID 104683258) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
PubChem CID104683258
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
SMILESCC(CCCNc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15ClN2O2/c1-9(13(17)18)3-2-6-16-11-5-4-10(8-15)12(14)7-11/h4-5,7,9,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyGLYLNHPKFGUZBM-UHFFFAOYSA-N
XLogP3.12
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloro-2-cyanoanilino)-2-methylpentanoic acid
CID 113440744
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid?
The IUPAC name of 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid (CID 104683258) is 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid?
The canonical SMILES for 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid is CC(CCCNc1ccc(C#N)c(Cl)c1)C(=O)O.
What is the InChIKey of 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid?
The InChIKey is GLYLNHPKFGUZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9(13(17)18)3-2-6-16-11-5-4-10(8-15)12(14)7-11/h4-5,7,9,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid?
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid has a molecular weight of 266.73 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid is sourced from PubChem (CID 104683258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).