3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid

C14H20N2O5 — CID 106115581

IUPAC3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid
SMILESCCCC(CCO)CNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-2-3-10(6-7-17)9-15-12-8-11(14(18)19)4-5-13(12)16(20)21/h4-5,8,10,15,17H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyDEFCIUYPLQAWJF-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.50
Rot. Bonds9

About 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid

3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid (PubChem CID 106115581) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid
PubChem CID106115581
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid
SMILESCCCC(CCO)CNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-2-3-10(6-7-17)9-15-12-8-11(14(18)19)4-5-13(12)16(20)21/h4-5,8,10,15,17H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyDEFCIUYPLQAWJF-UHFFFAOYSA-N
XLogP2.50
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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

N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106115637
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
CID 113244291
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
3-amino-4-[2-(2-hydroxyethyl)pentylamino]benzamide
CID 106113803
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid (CID 106115581) is 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid is CCCC(CCO)CNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid?
The InChIKey is DEFCIUYPLQAWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-2-3-10(6-7-17)9-15-12-8-11(14(18)19)4-5-13(12)16(20)21/h4-5,8,10,15,17H,2-3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid?
3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 106115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).