4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid

C15H15N3O4 — CID 174287450

IUPAC4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
SMILESNc1cc([N+](=O)[O-])ccc1NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N3O4/c16-13-9-12(18(21)22)5-6-14(13)17-8-7-10-1-3-11(4-2-10)15(19)20/h1-6,9,17H,7-8,16H2,(H,19,20)
InChIKeyMMXDUQWHYNYJGB-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.53
Rot. Bonds6

About 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid

4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid (PubChem CID 174287450) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
PubChem CID174287450
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
SMILESNc1cc([N+](=O)[O-])ccc1NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N3O4/c16-13-9-12(18(21)22)5-6-14(13)17-8-7-10-1-3-11(4-2-10)15(19)20/h1-6,9,17H,7-8,16H2,(H,19,20)
InChIKeyMMXDUQWHYNYJGB-UHFFFAOYSA-N
XLogP2.53
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174267130
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid
CID 175262787
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
1-[3-amino-4-(2-phenylethylamino)phenyl]ethanone
CID 96664330
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid (CID 174287450) is 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid is Nc1cc([N+](=O)[O-])ccc1NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid?
The InChIKey is MMXDUQWHYNYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c16-13-9-12(18(21)22)5-6-14(13)17-8-7-10-1-3-11(4-2-10)15(19)20/h1-6,9,17H,7-8,16H2,(H,19,20).
What are the key properties of 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid?
4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid has a molecular weight of 301.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid is sourced from PubChem (CID 174287450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).