2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol

C13H18N4O5 — CID 2842390

IUPAC2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCC2)cc1NCCO
InChIInChI=1S/C13H18N4O5/c18-7-4-14-10-8-12(15-5-2-1-3-6-15)13(17(21)22)9-11(10)16(19)20/h8-9,14,18H,1-7H2
InChIKeyYPQLLDKYTMPTKT-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.90
Rot. Bonds6

About 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol

2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol (PubChem CID 2842390) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol.

Molecular Properties

Compound Name2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
PubChem CID2842390
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCC2)cc1NCCO
InChIInChI=1S/C13H18N4O5/c18-7-4-14-10-8-12(15-5-2-1-3-6-15)13(17(21)22)9-11(10)16(19)20/h8-9,14,18H,1-7H2
InChIKeyYPQLLDKYTMPTKT-UHFFFAOYSA-N
XLogP1.90
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-(2,4-dinitro-5-piperidin-1-ylphenyl)acetamide
CID 168523677
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
CID 7154427
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
CID 540733
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
CID 44658972
2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
CID 169369027
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol
CID 7084077
(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356342
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol?
The IUPAC name of 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol (CID 2842390) is 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol.
What is the SMILES notation for 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol?
The canonical SMILES for 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol is O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCC2)cc1NCCO.
What is the InChIKey of 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol?
The InChIKey is YPQLLDKYTMPTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c18-7-4-14-10-8-12(15-5-2-1-3-6-15)13(17(21)22)9-11(10)16(19)20/h8-9,14,18H,1-7H2.
What are the key properties of 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol?
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol has a molecular weight of 310.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol is sourced from PubChem (CID 2842390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).