1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

C13H17FN2O2 — CID 119630849

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNCC1CCCN1C(=O)COc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2/c14-10-3-5-12(6-4-10)18-9-13(17)16-7-1-2-11(16)8-15/h3-6,11H,1-2,7-9,15H2
InChIKeyIJTFZOLBIHLYFL-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.15
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 119630849) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID119630849
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNCC1CCCN1C(=O)COc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2/c14-10-3-5-12(6-4-10)18-9-13(17)16-7-1-2-11(16)8-15/h3-6,11H,1-2,7-9,15H2
InChIKeyIJTFZOLBIHLYFL-UHFFFAOYSA-N
XLogP1.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 119633384
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119631366
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetic acid
CID 61009964
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-ethoxyphenoxy)ethanone;hydrochloride
CID 119468043
1-[2-(aminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119468531
ethyl 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetate
CID 70735433
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
2-(4-fluorophenoxy)-1-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 110103556
1-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one;hydrochloride
CID 119633021
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 119468063
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 119630849) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is NCC1CCCN1C(=O)COc1ccc(F)cc1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is IJTFZOLBIHLYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-10-3-5-12(6-4-10)18-9-13(17)16-7-1-2-11(16)8-15/h3-6,11H,1-2,7-9,15H2.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 252.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 119630849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).