1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one

C15H21FN2O — CID 119632279

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
SMILESCC(CC(=O)N1CCCC1CN)c1cccc(F)c1
InChIInChI=1S/C15H21FN2O/c1-11(12-4-2-5-13(16)9-12)8-15(19)18-7-3-6-14(18)10-17/h2,4-5,9,11,14H,3,6-8,10,17H2,1H3
InChIKeyLCVFTVYMAOOBEL-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.27
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one (PubChem CID 119632279) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
PubChem CID119632279
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
SMILESCC(CC(=O)N1CCCC1CN)c1cccc(F)c1
InChIInChI=1S/C15H21FN2O/c1-11(12-4-2-5-13(16)9-12)8-15(19)18-7-3-6-14(18)10-17/h2,4-5,9,11,14H,3,6-8,10,17H2,1H3
InChIKeyLCVFTVYMAOOBEL-UHFFFAOYSA-N
XLogP2.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649913
(2S)-1-[3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119365695
(2R)-1-[(3S)-3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688312
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119631261
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119466508
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 99634256
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124688404
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one (CID 119632279) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one is CC(CC(=O)N1CCCC1CN)c1cccc(F)c1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one?
The InChIKey is LCVFTVYMAOOBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-11(12-4-2-5-13(16)9-12)8-15(19)18-7-3-6-14(18)10-17/h2,4-5,9,11,14H,3,6-8,10,17H2,1H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one has a molecular weight of 264.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one is sourced from PubChem (CID 119632279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).