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

C14H20N2O5 — CID 106287084

IUPAC2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
SMILESCCC(CC)C(O)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-3-9(4-2)12(17)8-15-13-10(14(18)19)6-5-7-11(13)16(20)21/h5-7,9,12,15,17H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyNWAVWFGSFNIFQT-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.50
Rot. Bonds8

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

2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid (PubChem CID 106287084) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
PubChem CID106287084
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
SMILESCCC(CC)C(O)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-3-9(4-2)12(17)8-15-13-10(14(18)19)6-5-7-11(13)16(20)21/h5-7,9,12,15,17H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyNWAVWFGSFNIFQT-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-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
3-nitro-2-(octylamino)benzoic acid
CID 115932549
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
2-(3-ethylanilino)-3-nitrobenzoic acid
CID 115932132
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid (CID 106287084) is 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid is CCC(CC)C(O)CNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid?
The InChIKey is NWAVWFGSFNIFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-9(4-2)12(17)8-15-13-10(14(18)19)6-5-7-11(13)16(20)21/h5-7,9,12,15,17H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid?
2-[(3-ethyl-2-hydroxypentyl)amino]-3-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 2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 106287084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).