5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid

C14H20N2O5 — CID 106256993

IUPAC5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
SMILESCCC(CC)(CO)CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H20N2O5/c1-3-14(4-2,9-17)8-15-10-5-6-12(16(20)21)11(7-10)13(18)19/h5-7,15,17H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyYOKOPBVDDMZGMV-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.50
Rot. Bonds8

About 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid

5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid (PubChem CID 106256993) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
PubChem CID106256993
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
SMILESCCC(CC)(CO)CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H20N2O5/c1-3-14(4-2,9-17)8-15-10-5-6-12(16(20)21)11(7-10)13(18)19/h5-7,15,17H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyYOKOPBVDDMZGMV-UHFFFAOYSA-N
XLogP2.50
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
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-[(4-chloro-3-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81413214
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
2-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
5-(hexan-3-ylamino)-2-nitrobenzoic acid
CID 62119512
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
CID 60731970
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 106277999
6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
CID 103578070
5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
CID 63244434
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327

Frequently Asked Questions

What is the IUPAC name of 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid?
The IUPAC name of 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid (CID 106256993) is 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid is CCC(CC)(CO)CNc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid?
The InChIKey is YOKOPBVDDMZGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-14(4-2,9-17)8-15-10-5-6-12(16(20)21)11(7-10)13(18)19/h5-7,15,17H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid?
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid is sourced from PubChem (CID 106256993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).