1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one

C16H23FN2O2 — CID 120808959

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
SMILESCCC(Oc1ccccc1F)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C16H23FN2O2/c1-3-13(21-14-7-5-4-6-12(14)17)15(20)19-9-8-16(2,10-18)11-19/h4-7,13H,3,8-11,18H2,1-2H3
InChIKeyMPIFIUBYRBEHDM-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.18
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one (PubChem CID 120808959) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
PubChem CID120808959
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
SMILESCCC(Oc1ccccc1F)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C16H23FN2O2/c1-3-13(21-14-7-5-4-6-12(14)17)15(20)19-9-8-16(2,10-18)11-19/h4-7,13H,3,8-11,18H2,1-2H3
InChIKeyMPIFIUBYRBEHDM-UHFFFAOYSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride
CID 120804732
(2R)-2-(2-fluorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 9173642
1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 16677782
1-(4-aminopiperidin-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 119377005
2-(2-fluorophenoxy)-1-morpholin-4-ylbutan-1-one
CID 53286283
2-(2-fluorophenoxy)-1-(6-oxa-2,9-diazaspiro[4.5]decan-2-yl)butan-1-one
CID 154846394
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 9173669
1-[2-(2-fluorophenoxy)butanoyl]piperidine-4-carboxylic acid
CID 119166431
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
CID 120804939
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 124684153
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 119625530

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one (CID 120808959) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one is CCC(Oc1ccccc1F)C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one?
The InChIKey is MPIFIUBYRBEHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-13(21-14-7-5-4-6-12(14)17)15(20)19-9-8-16(2,10-18)11-19/h4-7,13H,3,8-11,18H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one has a molecular weight of 294.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one is sourced from PubChem (CID 120808959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).