3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid

C14H20N2O5 — CID 106287193

IUPAC3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
SMILESCCC(CC)C(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-3-9(4-2)12(17)8-15-11-7-5-6-10(14(18)19)13(11)16(20)21/h5-7,9,12,15,17H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyIMFIDBCGHYLBIZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.50
Rot. Bonds8

About 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid

3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid (PubChem CID 106287193) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
PubChem CID106287193
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
SMILESCCC(CC)C(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-3-9(4-2)12(17)8-15-11-7-5-6-10(14(18)19)13(11)16(20)21/h5-7,9,12,15,17H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyIMFIDBCGHYLBIZ-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

3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
CID 103739426
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid (CID 106287193) is 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid is CCC(CC)C(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid?
The InChIKey is IMFIDBCGHYLBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-9(4-2)12(17)8-15-11-7-5-6-10(14(18)19)13(11)16(20)21/h5-7,9,12,15,17H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid?
3-[(3-ethyl-2-hydroxypentyl)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 3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 106287193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).