3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid

C14H20N2O5 — CID 82770063

IUPAC3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
SMILESCCC(CC)N(CCO)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-3-11(4-2)15(7-8-17)13-9-10(14(18)19)5-6-12(13)16(20)21/h5-6,9,11,17H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyNFPAFUJTGNUTHD-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.28
Rot. Bonds8

About 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid

3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid (PubChem CID 82770063) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
PubChem CID82770063
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
SMILESCCC(CC)N(CCO)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-3-11(4-2)15(7-8-17)13-9-10(14(18)19)5-6-12(13)16(20)21/h5-6,9,11,17H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyNFPAFUJTGNUTHD-UHFFFAOYSA-N
XLogP2.28
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
N-ethyl-3-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82990338
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
CID 63077643
5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
CID 115500613
2-(4-chloro-5-fluoro-2-nitro-N-pentan-3-ylanilino)ethanol
CID 66079383
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol
CID 106751588
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid (CID 82770063) is 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid is CCC(CC)N(CCO)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid?
The InChIKey is NFPAFUJTGNUTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-11(4-2)15(7-8-17)13-9-10(14(18)19)5-6-12(13)16(20)21/h5-6,9,11,17H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid?
3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82770063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).