4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid

C13H18N2O4 — CID 113419617

IUPAC4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
SMILESCCN(CC(C)C)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-14(8-9(2)3)10-5-6-11(13(16)17)12(7-10)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyJOKBXZJEXAUPOC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.78
Rot. Bonds6

About 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid

4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid (PubChem CID 113419617) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
PubChem CID113419617
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
SMILESCCN(CC(C)C)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-14(8-9(2)3)10-5-6-11(13(16)17)12(7-10)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyJOKBXZJEXAUPOC-UHFFFAOYSA-N
XLogP2.78
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 107281883
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
CID 113419627
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
2-[ethyl(2-methylpropyl)amino]-4-methylbenzoic acid
CID 55107941
2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid
CID 107282175
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699653

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid (CID 113419617) is 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid is CCN(CC(C)C)c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid?
The InChIKey is JOKBXZJEXAUPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-14(8-9(2)3)10-5-6-11(13(16)17)12(7-10)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid?
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 113419617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).