[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol

C13H19FN2O2 — CID 112624054

IUPAC[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol
SMILESCCOc1cc(N2CCC(CO)C2)c(N)cc1F
InChIInChI=1S/C13H19FN2O2/c1-2-18-13-6-12(11(15)5-10(13)14)16-4-3-9(7-16)8-17/h5-6,9,17H,2-4,7-8,15H2,1H3
InChIKeyIREJSDJMUROIIV-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.63
Rot. Bonds4

About [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol

[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol (PubChem CID 112624054) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol
PubChem CID112624054
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol
SMILESCCOc1cc(N2CCC(CO)C2)c(N)cc1F
InChIInChI=1S/C13H19FN2O2/c1-2-18-13-6-12(11(15)5-10(13)14)16-4-3-9(7-16)8-17/h5-6,9,17H,2-4,7-8,15H2,1H3
InChIKeyIREJSDJMUROIIV-UHFFFAOYSA-N
XLogP1.63
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63594136
2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline
CID 79189086
4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
CID 63592529
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-3-yl]methanol
CID 107258846
4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 55215509
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]methanol
CID 107258751
2-[1-(2-amino-5-ethoxy-4-fluorophenyl)piperidin-2-yl]ethanol
CID 63593025
4-ethoxy-5-fluoro-2-(4-propylpiperazin-1-yl)aniline
CID 63592498
2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 112627711
[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanol
CID 64868848
4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 55217819
4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 116736254

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol (CID 112624054) is [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol is CCOc1cc(N2CCC(CO)C2)c(N)cc1F.
What is the InChIKey of [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol?
The InChIKey is IREJSDJMUROIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-2-18-13-6-12(11(15)5-10(13)14)16-4-3-9(7-16)8-17/h5-6,9,17H,2-4,7-8,15H2,1H3.
What are the key properties of [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol?
[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol has a molecular weight of 254.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 112624054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).