3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid

C14H19N3O2 — CID 82319824

IUPAC3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)c1ccccc1C#N
InChIInChI=1S/C14H19N3O2/c1-16(2)9-10-17(8-7-14(18)19)13-6-4-3-5-12(13)11-15/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKeySXHXJBFUPBCTMC-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.40
Rot. Bonds7

About 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid

3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid (PubChem CID 82319824) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
PubChem CID82319824
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)c1ccccc1C#N
InChIInChI=1S/C14H19N3O2/c1-16(2)9-10-17(8-7-14(18)19)13-6-4-3-5-12(13)11-15/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKeySXHXJBFUPBCTMC-UHFFFAOYSA-N
XLogP1.40
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
3-[2-amino-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 114525625
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
3-(N-acetyl-2-cyanoanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113134668
2-[bis(2-cyanoethyl)amino]benzonitrile
CID 59557664
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319825
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid?
The IUPAC name of 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid (CID 82319824) is 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid is CN(C)CCN(CCC(=O)O)c1ccccc1C#N.
What is the InChIKey of 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid?
The InChIKey is SXHXJBFUPBCTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-16(2)9-10-17(8-7-14(18)19)13-6-4-3-5-12(13)11-15/h3-6H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid?
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid is sourced from PubChem (CID 82319824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).