2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline

C14H21FN2O — CID 79189086

IUPAC2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(N2CC(C)C(C)C2)c(N)cc1F
InChIInChI=1S/C14H21FN2O/c1-4-18-14-6-13(12(16)5-11(14)15)17-7-9(2)10(3)8-17/h5-6,9-10H,4,7-8,16H2,1-3H3
InChIKeyJABZDGKFVYADSY-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.90
Rot. Bonds3

About 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline

2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline (PubChem CID 79189086) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline
PubChem CID79189086
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(N2CC(C)C(C)C2)c(N)cc1F
InChIInChI=1S/C14H21FN2O/c1-4-18-14-6-13(12(16)5-11(14)15)17-7-9(2)10(3)8-17/h5-6,9-10H,4,7-8,16H2,1-3H3
InChIKeyJABZDGKFVYADSY-UHFFFAOYSA-N
XLogP2.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114592031
1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63594136
4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 55215509
4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
CID 63592529
[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol
CID 112624054
4-ethoxy-5-fluoro-2-(4-propylpiperazin-1-yl)aniline
CID 63592498
4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 55217819
2-(3,5-dimethylpiperidin-1-yl)-5-fluoro-4-methoxyaniline
CID 63597631
2-(3-cyclopropylpyrazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593952
2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 114503017
2-[1-(2-amino-5-ethoxy-4-fluorophenyl)piperidin-2-yl]ethanol
CID 63593025
4-ethoxy-5-fluoro-2-[(2-methylpropan-2-yl)oxy]aniline
CID 63593249

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline (CID 79189086) is 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline is CCOc1cc(N2CC(C)C(C)C2)c(N)cc1F.
What is the InChIKey of 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline?
The InChIKey is JABZDGKFVYADSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-4-18-14-6-13(12(16)5-11(14)15)17-7-9(2)10(3)8-17/h5-6,9-10H,4,7-8,16H2,1-3H3.
What are the key properties of 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline?
2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline has a molecular weight of 252.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 79189086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).