1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one

C16H23FN2O — CID 119483635

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
SMILESCC(CCc1cccc(F)c1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C16H23FN2O/c1-12(5-6-13-3-2-4-15(17)9-13)16(20)19-8-7-14(10-18)11-19/h2-4,9,12,14H,5-8,10-11,18H2,1H3
InChIKeyIMYMEOKYBQQUDR-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.20
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one (PubChem CID 119483635) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
PubChem CID119483635
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
SMILESCC(CCc1cccc(F)c1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C16H23FN2O/c1-12(5-6-13-3-2-4-15(17)9-13)16(20)19-8-7-14(10-18)11-19/h2-4,9,12,14H,5-8,10-11,18H2,1H3
InChIKeyIMYMEOKYBQQUDR-UHFFFAOYSA-N
XLogP2.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119377577
3-[(3R)-1-[(2R)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124691959
3-[(3R)-1-[(2S)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124688333
4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119395181
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119631263
1-[2-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119466502
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 120807119
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119434778
[(2R)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]urea
CID 71919535
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119484156

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one (CID 119483635) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one is CC(CCc1cccc(F)c1)C(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The InChIKey is IMYMEOKYBQQUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12(5-6-13-3-2-4-15(17)9-13)16(20)19-8-7-14(10-18)11-19/h2-4,9,12,14H,5-8,10-11,18H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one has a molecular weight of 278.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one is sourced from PubChem (CID 119483635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).