2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid

C15H17N3O2 — CID 90962387

IUPAC2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1ccc(CC(C#N)(C#N)C(=O)O)cc1
InChIInChI=1S/C15H17N3O2/c1-3-18(4-2)13-7-5-12(6-8-13)9-15(10-16,11-17)14(19)20/h5-8H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyCAPOEVCRYBIGEP-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.19
Rot. Bonds6

About 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid

2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid (PubChem CID 90962387) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid
PubChem CID90962387
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1ccc(CC(C#N)(C#N)C(=O)O)cc1
InChIInChI=1S/C15H17N3O2/c1-3-18(4-2)13-7-5-12(6-8-13)9-15(10-16,11-17)14(19)20/h5-8H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyCAPOEVCRYBIGEP-UHFFFAOYSA-N
XLogP2.19
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(diethylamino)-2-methylpropyl]-N,N-diethylaniline
CID 139644719
2,2-bis[4-(diethylamino)phenyl]butanoic acid
CID 14227892
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
3-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-2-methylpropane-1,2-diamine
CID 84752196
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid
CID 88776124
4-(2-cyano-2-methylpropyl)benzoic acid
CID 82111028
2-[4-(diethylamino)anilino]acetonitrile
CID 63180222
(2R)-1-[4-(diethylamino)phenyl]butan-2-ol
CID 94776154
2-[4-(cyanomethylsulfonyl)-N-ethylanilino]acetic acid
CID 18972347

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid?
The IUPAC name of 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid (CID 90962387) is 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid?
The canonical SMILES for 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid is CCN(CC)c1ccc(CC(C#N)(C#N)C(=O)O)cc1.
What is the InChIKey of 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid?
The InChIKey is CAPOEVCRYBIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-18(4-2)13-7-5-12(6-8-13)9-15(10-16,11-17)14(19)20/h5-8H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid?
2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyano-3-[4-(diethylamino)phenyl]propanoic acid is sourced from PubChem (CID 90962387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).