2-(2-cyano-N-propylanilino)acetic acid

C12H14N2O2 — CID 61009108

IUPAC2-(2-cyano-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1ccccc1C#N
InChIInChI=1S/C12H14N2O2/c1-2-7-14(9-12(15)16)11-6-4-3-5-10(11)8-13/h3-6H,2,7,9H2,1H3,(H,15,16)
InChIKeyJJTUMBLJRKVNPF-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.86
Rot. Bonds5

About 2-(2-cyano-N-propylanilino)acetic acid

2-(2-cyano-N-propylanilino)acetic acid (PubChem CID 61009108) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(2-cyano-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-cyano-N-propylanilino)acetic acid
PubChem CID61009108
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(2-cyano-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1ccccc1C#N
InChIInChI=1S/C12H14N2O2/c1-2-7-14(9-12(15)16)11-6-4-3-5-10(11)8-13/h3-6H,2,7,9H2,1H3,(H,15,16)
InChIKeyJJTUMBLJRKVNPF-UHFFFAOYSA-N
XLogP1.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
2-[ethyl(propyl)amino]benzonitrile
CID 43268868
2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
CID 122051377
2-(2-methyl-N-propylanilino)acetic acid
CID 83559835
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319824
2-(2,3-dimethyl-N-propylanilino)acetic acid
CID 83560260
2-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 61448491

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-N-propylanilino)acetic acid?
The IUPAC name of 2-(2-cyano-N-propylanilino)acetic acid (CID 61009108) is 2-(2-cyano-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(2-cyano-N-propylanilino)acetic acid?
The canonical SMILES for 2-(2-cyano-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1ccccc1C#N.
What is the InChIKey of 2-(2-cyano-N-propylanilino)acetic acid?
The InChIKey is JJTUMBLJRKVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-7-14(9-12(15)16)11-6-4-3-5-10(11)8-13/h3-6H,2,7,9H2,1H3,(H,15,16).
What are the key properties of 2-(2-cyano-N-propylanilino)acetic acid?
2-(2-cyano-N-propylanilino)acetic acid has a molecular weight of 218.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-N-propylanilino)acetic acid is sourced from PubChem (CID 61009108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).