4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one

C12H16FN3O — CID 168659436

IUPAC4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
SMILESCNc1ccc(F)cc1N1CC(CN)CC1=O
InChIInChI=1S/C12H16FN3O/c1-15-10-3-2-9(13)5-11(10)16-7-8(6-14)4-12(16)17/h2-3,5,8,15H,4,6-7,14H2,1H3
InChIKeyIGNAYYGBHMGZDI-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.18
Rot. Bonds3

About 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one

4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one (PubChem CID 168659436) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
PubChem CID168659436
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
SMILESCNc1ccc(F)cc1N1CC(CN)CC1=O
InChIInChI=1S/C12H16FN3O/c1-15-10-3-2-9(13)5-11(10)16-7-8(6-14)4-12(16)17/h2-3,5,8,15H,4,6-7,14H2,1H3
InChIKeyIGNAYYGBHMGZDI-UHFFFAOYSA-N
XLogP1.18
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[5-fluoro-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680983
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
4-ethenyl-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168684306
4-(aminomethyl)-1-(5-fluoro-2-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 168659169
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168660605
4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168660629
4-(aminomethyl)-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168659342
4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168669985
4-(aminomethyl)-1-(5-amino-2-methylphenyl)pyrrolidin-2-one
CID 168659847
[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680980
[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680984
ethyl 4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669830

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one (CID 168659436) is 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one is CNc1ccc(F)cc1N1CC(CN)CC1=O.
What is the InChIKey of 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one?
The InChIKey is IGNAYYGBHMGZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-15-10-3-2-9(13)5-11(10)16-7-8(6-14)4-12(16)17/h2-3,5,8,15H,4,6-7,14H2,1H3.
What are the key properties of 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one?
4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one has a molecular weight of 237.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168659436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).