4-nitro-2-(2-phenylethylamino)benzoic acid

C15H14N2O4 — CID 24749556

IUPAC4-nitro-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCCc1ccccc1
InChIInChI=1S/C15H14N2O4/c18-15(19)13-7-6-12(17(20)21)10-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19)
InChIKeyKGUVECZXHXEVIV-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.95
Rot. Bonds6

About 4-nitro-2-(2-phenylethylamino)benzoic acid

4-nitro-2-(2-phenylethylamino)benzoic acid (PubChem CID 24749556) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-nitro-2-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(2-phenylethylamino)benzoic acid
PubChem CID24749556
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name4-nitro-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCCc1ccccc1
InChIInChI=1S/C15H14N2O4/c18-15(19)13-7-6-12(17(20)21)10-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19)
InChIKeyKGUVECZXHXEVIV-UHFFFAOYSA-N
XLogP2.95
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-nitro-2-(2-phenylethylamino)benzoic 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

2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
2-benzamido-4-nitro-N-(2-phenylethyl)benzamide
CID 1267964
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174267130
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-phenylethylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(2-phenylethylamino)benzoic acid (CID 24749556) is 4-nitro-2-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(2-phenylethylamino)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NCCc1ccccc1.
What is the InChIKey of 4-nitro-2-(2-phenylethylamino)benzoic acid?
The InChIKey is KGUVECZXHXEVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-15(19)13-7-6-12(17(20)21)10-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19).
What are the key properties of 4-nitro-2-(2-phenylethylamino)benzoic acid?
4-nitro-2-(2-phenylethylamino)benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 24749556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).