4-[2-(4-nitrophenyl)ethylamino]butanoic acid

C12H16N2O4 — CID 43520095

IUPAC4-[2-(4-nitrophenyl)ethylamino]butanoic acid
SMILESO=C(O)CCCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c15-12(16)2-1-8-13-9-7-10-3-5-11(6-4-10)14(17)18/h3-6,13H,1-2,7-9H2,(H,15,16)
InChIKeyAZLJCCXGYKUMRE-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.59
Rot. Bonds8

About 4-[2-(4-nitrophenyl)ethylamino]butanoic acid

4-[2-(4-nitrophenyl)ethylamino]butanoic acid (PubChem CID 43520095) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)ethylamino]butanoic acid
PubChem CID43520095
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[2-(4-nitrophenyl)ethylamino]butanoic acid
SMILESO=C(O)CCCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c15-12(16)2-1-8-13-9-7-10-3-5-11(6-4-10)14(17)18/h3-6,13H,1-2,7-9H2,(H,15,16)
InChIKeyAZLJCCXGYKUMRE-UHFFFAOYSA-N
XLogP1.59
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(4-nitrophenyl)ethylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
N-ethyl-3-[2-(4-nitrophenyl)ethylamino]propanamide
CID 62325144
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473746
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[2-(4-nitrophenyl)ethylamino]butanoic acid (CID 43520095) is 4-[2-(4-nitrophenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-nitrophenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-nitrophenyl)ethylamino]butanoic acid is O=C(O)CCCNCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)ethylamino]butanoic acid?
The InChIKey is AZLJCCXGYKUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-12(16)2-1-8-13-9-7-10-3-5-11(6-4-10)14(17)18/h3-6,13H,1-2,7-9H2,(H,15,16).
What are the key properties of 4-[2-(4-nitrophenyl)ethylamino]butanoic acid?
4-[2-(4-nitrophenyl)ethylamino]butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)ethylamino]butanoic acid is sourced from PubChem (CID 43520095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).