3-(2-cyano-N-propylanilino)-2-methylpropanoic acid

C14H18N2O2 — CID 82317874

IUPAC3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1ccccc1C#N
InChIInChI=1S/C14H18N2O2/c1-3-8-16(10-11(2)14(17)18)13-7-5-4-6-12(13)9-15/h4-7,11H,3,8,10H2,1-2H3,(H,17,18)
InChIKeyVQBCVUNRABQYOX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.50
Rot. Bonds6

About 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid

3-(2-cyano-N-propylanilino)-2-methylpropanoic acid (PubChem CID 82317874) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
PubChem CID82317874
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1ccccc1C#N
InChIInChI=1S/C14H18N2O2/c1-3-8-16(10-11(2)14(17)18)13-7-5-4-6-12(13)9-15/h4-7,11H,3,8,10H2,1-2H3,(H,17,18)
InChIKeyVQBCVUNRABQYOX-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
2-[ethyl(propyl)amino]benzonitrile
CID 43268868
3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid
CID 82321936
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934
(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107567318
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid (CID 82317874) is 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid is CCCN(CC(C)C(=O)O)c1ccccc1C#N.
What is the InChIKey of 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid?
The InChIKey is VQBCVUNRABQYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-8-16(10-11(2)14(17)18)13-7-5-4-6-12(13)9-15/h4-7,11H,3,8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid?
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-N-propylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).