2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

C16H23FN2O2 — CID 107695945

IUPAC2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCCNCc1cc(F)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C16H23FN2O2/c1-2-7-18-11-13-10-14(17)5-6-15(13)21-12-16(20)19-8-3-4-9-19/h5-6,10,18H,2-4,7-9,11-12H2,1H3
InChIKeyKPUVNIUFOFPEJT-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.33
Rot. Bonds7

About 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 107695945) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID107695945
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCCNCc1cc(F)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C16H23FN2O2/c1-2-7-18-11-13-10-14(17)5-6-15(13)21-12-16(20)19-8-3-4-9-19/h5-6,10,18H,2-4,7-9,11-12H2,1H3
InChIKeyKPUVNIUFOFPEJT-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-2-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 107695944
1-morpholin-4-yl-2-[2-(propylaminomethyl)phenoxy]ethanone
CID 43277297
3-[4-fluoro-2-(propylaminomethyl)phenoxy]propanamide
CID 107695803
2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109358
2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 115953102
2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
2-[4-methyl-2-(methylaminomethyl)phenoxy]-1-piperidin-1-ylethanone
CID 63323495
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109310
N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695788
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 107695945) is 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is CCCNCc1cc(F)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is KPUVNIUFOFPEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-7-18-11-13-10-14(17)5-6-15(13)21-12-16(20)19-8-3-4-9-19/h5-6,10,18H,2-4,7-9,11-12H2,1H3.
What are the key properties of 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 294.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 107695945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).