3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid

C13H17N3O2 — CID 163479998

IUPAC3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid
SMILESC=C/N=N/c1ccc(N(CC)CCC(=O)O)cc1
InChIInChI=1S/C13H17N3O2/c1-3-14-15-11-5-7-12(8-6-11)16(4-2)10-9-13(17)18/h3,5-8H,1,4,9-10H2,2H3,(H,17,18)/b15-14+
InChIKeyCDSQGFCHVUATBE-CCEZHUSRSA-N
MW247.30 g/mol
LogP3.21
Rot. Bonds7

About 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid

3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid (PubChem CID 163479998) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid
PubChem CID163479998
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid
SMILESC=C/N=N/c1ccc(N(CC)CCC(=O)O)cc1
InChIInChI=1S/C13H17N3O2/c1-3-14-15-11-5-7-12(8-6-11)16(4-2)10-9-13(17)18/h3,5-8H,1,4,9-10H2,2H3,(H,17,18)/b15-14+
InChIKeyCDSQGFCHVUATBE-CCEZHUSRSA-N
XLogP3.21
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
4-(N-ethyl-4-formylanilino)butanoic acid
CID 22561269
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
CID 82318812
4-(N-ethylanilino)butanoic acid
CID 11390560
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid?
The IUPAC name of 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid (CID 163479998) is 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid.
What is the SMILES notation for 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid?
The canonical SMILES for 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid is C=C/N=N/c1ccc(N(CC)CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid?
The InChIKey is CDSQGFCHVUATBE-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-14-15-11-5-7-12(8-6-11)16(4-2)10-9-13(17)18/h3,5-8H,1,4,9-10H2,2H3,(H,17,18)/b15-14+.
What are the key properties of 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid?
3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid has a molecular weight of 247.30 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid is sourced from PubChem (CID 163479998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).