1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine

C14H22FN3O — CID 63594136

IUPAC1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCCOc1cc(N2CCC(N(C)C)C2)c(N)cc1F
InChIInChI=1S/C14H22FN3O/c1-4-19-14-8-13(12(16)7-11(14)15)18-6-5-10(9-18)17(2)3/h7-8,10H,4-6,9,16H2,1-3H3
InChIKeyXBRRVTVYHABMQK-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.95
Rot. Bonds4

About 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine

1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine (PubChem CID 63594136) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
PubChem CID63594136
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCCOc1cc(N2CCC(N(C)C)C2)c(N)cc1F
InChIInChI=1S/C14H22FN3O/c1-4-19-14-8-13(12(16)7-11(14)15)18-6-5-10(9-18)17(2)3/h7-8,10H,4-6,9,16H2,1-3H3
InChIKeyXBRRVTVYHABMQK-UHFFFAOYSA-N
XLogP1.95
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
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)pyrrolidin-3-yl]methanol
CID 112624054
2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline
CID 79189086
4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
CID 63592529
4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 55215509
1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164395
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
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
CID 63174925
4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114592031
2-[2-[cyclopropyl(methyl)amino]ethoxy]-4-ethoxy-5-fluoroaniline
CID 102739879
2-[1-(2-amino-5-ethoxy-4-fluorophenyl)piperidin-2-yl]ethanol
CID 63593025
2-(3-cyclopropylpyrazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593952

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine (CID 63594136) is 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine is CCOc1cc(N2CCC(N(C)C)C2)c(N)cc1F.
What is the InChIKey of 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is XBRRVTVYHABMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-4-19-14-8-13(12(16)7-11(14)15)18-6-5-10(9-18)17(2)3/h7-8,10H,4-6,9,16H2,1-3H3.
What are the key properties of 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine?
1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 267.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 63594136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).