1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione

C15H18F2N2O2 — CID 119633981

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
SMILESNCC1CCCN1C(=O)CCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H18F2N2O2/c16-10-3-4-12(13(17)8-10)14(20)5-6-15(21)19-7-1-2-11(19)9-18/h3-4,8,11H,1-2,5-7,9,18H2
InChIKeySIUHUVJICRGZCY-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.88
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione (PubChem CID 119633981) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
PubChem CID119633981
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
SMILESNCC1CCCN1C(=O)CCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H18F2N2O2/c16-10-3-4-12(13(17)8-10)14(20)5-6-15(21)19-7-1-2-11(19)9-18/h3-4,8,11H,1-2,5-7,9,18H2
InChIKeySIUHUVJICRGZCY-UHFFFAOYSA-N
XLogP1.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124702269
1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
CID 119467509
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 119632096
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015808
[2-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119631398
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119631870

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione (CID 119633981) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione is NCC1CCCN1C(=O)CCC(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione?
The InChIKey is SIUHUVJICRGZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c16-10-3-4-12(13(17)8-10)14(20)5-6-15(21)19-7-1-2-11(19)9-18/h3-4,8,11H,1-2,5-7,9,18H2.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione has a molecular weight of 296.32 g/mol, XLogP of 1.88, 5 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]-4-(2,4-difluorophenyl)butane-1,4-dione is sourced from PubChem (CID 119633981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).