2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid

C13H18N2O5 — CID 82951285

IUPAC2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
SMILESCOCCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C(C)C
InChIInChI=1S/C13H18N2O5/c1-9(2)14(6-7-20-3)12-5-4-10(15(18)19)8-11(12)13(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyHLSQDIDFBHHBJX-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.15
Rot. Bonds7

About 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid

2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid (PubChem CID 82951285) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
PubChem CID82951285
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
SMILESCOCCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C(C)C
InChIInChI=1S/C13H18N2O5/c1-9(2)14(6-7-20-3)12-5-4-10(15(18)19)8-11(12)13(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyHLSQDIDFBHHBJX-UHFFFAOYSA-N
XLogP2.15
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
CID 103189292
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935040
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 55000117
5-amino-2-[2-methoxyethyl(propan-2-yl)amino]benzamide
CID 82960995
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid (CID 82951285) is 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid is COCCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C(C)C.
What is the InChIKey of 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid?
The InChIKey is HLSQDIDFBHHBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9(2)14(6-7-20-3)12-5-4-10(15(18)19)8-11(12)13(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid?
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 82951285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).