2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid

C16H16N2O5 — CID 71156702

IUPAC2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5/c19-16(20)13-6-2-4-8-15(13)23-10-9-17-11-12-5-1-3-7-14(12)18(21)22/h1-8,17H,9-11H2,(H,19,20)
InChIKeyZHIRRLZGLNZKJA-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.46
Rot. Bonds8

About 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid

2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid (PubChem CID 71156702) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid
PubChem CID71156702
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5/c19-16(20)13-6-2-4-8-15(13)23-10-9-17-11-12-5-1-3-7-14(12)18(21)22/h1-8,17H,9-11H2,(H,19,20)
InChIKeyZHIRRLZGLNZKJA-UHFFFAOYSA-N
XLogP2.46
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
CID 2935371
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
2-[2-(naphthalen-1-ylmethylamino)ethoxy]-6-nitroaniline
CID 23291448
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-(benzylamino)ethoxy]-N-methyl-6-nitroaniline
CID 18691469
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid (CID 71156702) is 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid?
The InChIKey is ZHIRRLZGLNZKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-16(20)13-6-2-4-8-15(13)23-10-9-17-11-12-5-1-3-7-14(12)18(21)22/h1-8,17H,9-11H2,(H,19,20).
What are the key properties of 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid?
2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid has a molecular weight of 316.31 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 71156702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).