(E)-4-(2-aminophenyl)but-3-enoic acid

C10H11NO2 — CID 50852404

IUPAC(E)-4-(2-aminophenyl)but-3-enoic acid
SMILESNc1ccccc1/C=C/CC(=O)O
InChIInChI=1S/C10H11NO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-6H,7,11H2,(H,12,13)/b5-3+
InChIKeySLRHBTWKORCXNV-HWKANZROSA-N
MW177.20 g/mol
LogP1.76
Rot. Bonds3

About (E)-4-(2-aminophenyl)but-3-enoic acid

(E)-4-(2-aminophenyl)but-3-enoic acid (PubChem CID 50852404) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (E)-4-(2-aminophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-aminophenyl)but-3-enoic acid
PubChem CID50852404
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(E)-4-(2-aminophenyl)but-3-enoic acid
SMILESNc1ccccc1/C=C/CC(=O)O
InChIInChI=1S/C10H11NO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-6H,7,11H2,(H,12,13)/b5-3+
InChIKeySLRHBTWKORCXNV-HWKANZROSA-N
XLogP1.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
CID 170484079
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035
4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid
CID 69165191
2-(3-aminoprop-1-enyl)aniline
CID 67152713
4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
CID 170483621
2-[(1Z,4E)-5-naphthalen-1-ylpenta-1,4-dienyl]aniline
CID 101480114
(E)-4-(2-pyridin-4-ylphenyl)but-3-enoic acid
CID 19926633
2-[(E)-2-(2-aminophenyl)ethenyl]aniline;bis(dihydroxy(oxo)phosphanium)
CID 88516542
4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
CID 170483355
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
CID 170483799

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-aminophenyl)but-3-enoic acid?
The IUPAC name of (E)-4-(2-aminophenyl)but-3-enoic acid (CID 50852404) is (E)-4-(2-aminophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(2-aminophenyl)but-3-enoic acid?
The canonical SMILES for (E)-4-(2-aminophenyl)but-3-enoic acid is Nc1ccccc1/C=C/CC(=O)O.
What is the InChIKey of (E)-4-(2-aminophenyl)but-3-enoic acid?
The InChIKey is SLRHBTWKORCXNV-HWKANZROSA-N. The full InChI is InChI=1S/C10H11NO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-6H,7,11H2,(H,12,13)/b5-3+.
What are the key properties of (E)-4-(2-aminophenyl)but-3-enoic acid?
(E)-4-(2-aminophenyl)but-3-enoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-aminophenyl)but-3-enoic acid is sourced from PubChem (CID 50852404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).