1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol

C14H20N2O4 — CID 115966605

IUPAC1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESCCOc1cc(N2CCC(C(C)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-20-14-8-12(4-5-13(14)16(18)19)15-7-6-11(9-15)10(2)17/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3
InChIKeyGXHWXPRLIGATLH-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.20
Rot. Bonds5

About 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol

1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 115966605) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
PubChem CID115966605
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESCCOc1cc(N2CCC(C(C)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-20-14-8-12(4-5-13(14)16(18)19)15-7-6-11(9-15)10(2)17/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3
InChIKeyGXHWXPRLIGATLH-UHFFFAOYSA-N
XLogP2.20
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]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

[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599
[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395715
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole
CID 133445424
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol (CID 115966605) is 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol is CCOc1cc(N2CCC(C(C)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is GXHWXPRLIGATLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-20-14-8-12(4-5-13(14)16(18)19)15-7-6-11(9-15)10(2)17/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol?
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 280.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 115966605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).