3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid

C15H15N3O4 — CID 174267130

IUPAC3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
SMILESNc1cc([N+](=O)[O-])ccc1NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H15N3O4/c16-13-9-12(18(21)22)4-5-14(13)17-7-6-10-2-1-3-11(8-10)15(19)20/h1-5,8-9,17H,6-7,16H2,(H,19,20)
InChIKeyPZQAEUOCUNDIGA-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.53
Rot. Bonds6

About 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid

3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid (PubChem CID 174267130) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
PubChem CID174267130
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
SMILESNc1cc([N+](=O)[O-])ccc1NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H15N3O4/c16-13-9-12(18(21)22)4-5-14(13)17-7-6-10-2-1-3-11(8-10)15(19)20/h1-5,8-9,17H,6-7,16H2,(H,19,20)
InChIKeyPZQAEUOCUNDIGA-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

4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid (CID 174267130) is 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid is Nc1cc([N+](=O)[O-])ccc1NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid?
The InChIKey is PZQAEUOCUNDIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c16-13-9-12(18(21)22)4-5-14(13)17-7-6-10-2-1-3-11(8-10)15(19)20/h1-5,8-9,17H,6-7,16H2,(H,19,20).
What are the key properties of 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid?
3-[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 3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid is sourced from PubChem (CID 174267130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).