3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid

C13H15ClN2O2 — CID 81066486

IUPAC3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid
SMILESCCC(CNc1cccc(Cl)c1C#N)CC(=O)O
InChIInChI=1S/C13H15ClN2O2/c1-2-9(6-13(17)18)8-16-12-5-3-4-11(14)10(12)7-15/h3-5,9,16H,2,6,8H2,1H3,(H,17,18)
InChIKeyOUJGCWJEBVJRGQ-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.12
Rot. Bonds6

About 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid

3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid (PubChem CID 81066486) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid
PubChem CID81066486
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid
SMILESCCC(CNc1cccc(Cl)c1C#N)CC(=O)O
InChIInChI=1S/C13H15ClN2O2/c1-2-9(6-13(17)18)8-16-12-5-3-4-11(14)10(12)7-15/h3-5,9,16H,2,6,8H2,1H3,(H,17,18)
InChIKeyOUJGCWJEBVJRGQ-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

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Related Compounds

3-[[(2,6-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 81066303
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81067136
3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]pentanoic acid
CID 81065386
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
2-chloro-N-(2-ethylbutyl)aniline
CID 29278221
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81067004
3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
CID 104835199
3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096722
2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 115360414
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid?
The IUPAC name of 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid (CID 81066486) is 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid?
The canonical SMILES for 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid is CCC(CNc1cccc(Cl)c1C#N)CC(=O)O.
What is the InChIKey of 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid?
The InChIKey is OUJGCWJEBVJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-9(6-13(17)18)8-16-12-5-3-4-11(14)10(12)7-15/h3-5,9,16H,2,6,8H2,1H3,(H,17,18).
What are the key properties of 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid?
3-[(3-chloro-2-cyanoanilino)methyl]pentanoic 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 3-[(3-chloro-2-cyanoanilino)methyl]pentanoic acid is sourced from PubChem (CID 81066486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).