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

C17H25FN2O — CID 120807119

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
SMILESCC(CCc1cccc(F)c1)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C17H25FN2O/c1-13(6-7-14-4-3-5-15(18)10-14)16(21)20-9-8-17(2,11-19)12-20/h3-5,10,13H,6-9,11-12,19H2,1-2H3
InChIKeyZHIASUFESIUZAK-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.59
Rot. Bonds5

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

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one (PubChem CID 120807119) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
PubChem CID120807119
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
SMILESCC(CCc1cccc(F)c1)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C17H25FN2O/c1-13(6-7-14-4-3-5-15(18)10-14)16(21)20-9-8-17(2,11-19)12-20/h3-5,10,13H,6-9,11-12,19H2,1-2H3
InChIKeyZHIASUFESIUZAK-UHFFFAOYSA-N
XLogP2.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119483635
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 120805630
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 120803857
1-(3-aminopiperidin-1-yl)-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119377577
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120808017
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
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-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120777272
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119434778
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one (CID 120807119) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one is CC(CCc1cccc(F)c1)C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
The InChIKey is ZHIASUFESIUZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-13(6-7-14-4-3-5-15(18)10-14)16(21)20-9-8-17(2,11-19)12-20/h3-5,10,13H,6-9,11-12,19H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one has a molecular weight of 292.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one is sourced from PubChem (CID 120807119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).