2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid

C14H20N2O5 — CID 115932350

IUPAC2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
SMILESCC(C)CCOCCNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-10(2)6-8-21-9-7-15-13-11(14(17)18)4-3-5-12(13)16(19)20/h3-5,10,15H,6-9H2,1-2H3,(H,17,18)
InChIKeyBJBAVGBYPMDFND-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.77
Rot. Bonds9

About 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid

2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid (PubChem CID 115932350) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
PubChem CID115932350
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
SMILESCC(C)CCOCCNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-10(2)6-8-21-9-7-15-13-11(14(17)18)4-3-5-12(13)16(19)20/h3-5,10,15H,6-9H2,1-2H3,(H,17,18)
InChIKeyBJBAVGBYPMDFND-UHFFFAOYSA-N
XLogP2.77
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.77
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-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid
CID 106237946
3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 112578700
3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 62649052
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid
CID 115932386
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
CID 89114186
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid (CID 115932350) is 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid is CC(C)CCOCCNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid?
The InChIKey is BJBAVGBYPMDFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(2)6-8-21-9-7-15-13-11(14(17)18)4-3-5-12(13)16(19)20/h3-5,10,15H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid?
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).