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

C15H22N2O — CID 62062745

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)N1CCC(CN)C1
InChIInChI=1S/C15H22N2O/c1-2-14(17-9-8-12(10-16)11-17)15(18)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11,16H2,1H3
InChIKeyAUFZDSNLHJTUAS-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.93
Rot. Bonds5

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

2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one (PubChem CID 62062745) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
PubChem CID62062745
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)N1CCC(CN)C1
InChIInChI=1S/C15H22N2O/c1-2-14(17-9-8-12(10-16)11-17)15(18)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11,16H2,1H3
InChIKeyAUFZDSNLHJTUAS-UHFFFAOYSA-N
XLogP1.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 64598997
1-phenyl-2-(4-propylpiperidin-1-yl)butan-1-one
CID 63567919
2-(3,4-dimethylpiperazin-1-yl)-1-phenylbutan-1-one
CID 55215618
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
CID 79943730
2-(4-ethyl-3-methylpiperazin-1-yl)-1-phenylbutan-1-one
CID 63611147
1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114538592
[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanamine
CID 2237132
2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856385
1-(1-oxo-1-phenylbutan-2-yl)piperidine-2-carboxamide
CID 62037047
(2S)-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
CID 86310958
1-(4-aminophenyl)-2-(4-methylpiperidin-1-yl)butan-1-one
CID 82256532
1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid
CID 82256522

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one (CID 62062745) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)N1CCC(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one?
The InChIKey is AUFZDSNLHJTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-14(17-9-8-12(10-16)11-17)15(18)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11,16H2,1H3.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one?
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one has a molecular weight of 246.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 62062745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).