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

C15H22N2OS — CID 119485210

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
SMILESCCC(Sc1ccccc1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C15H22N2OS/c1-2-14(19-13-6-4-3-5-7-13)15(18)17-9-8-12(10-16)11-17/h3-7,12,14H,2,8-11,16H2,1H3
InChIKeyBJDNBKRPUNCYMA-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.36
Rot. Bonds5

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one (PubChem CID 119485210) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
PubChem CID119485210
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
SMILESCCC(Sc1ccccc1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C15H22N2OS/c1-2-14(19-13-6-4-3-5-7-13)15(18)17-9-8-12(10-16)11-17/h3-7,12,14H,2,8-11,16H2,1H3
InChIKeyBJDNBKRPUNCYMA-UHFFFAOYSA-N
XLogP2.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
CID 119637132
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836
(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120952944
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 124611587
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119486223
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484659
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119485700

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one (CID 119485210) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one is CCC(Sc1ccccc1)C(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one?
The InChIKey is BJDNBKRPUNCYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-2-14(19-13-6-4-3-5-7-13)15(18)17-9-8-12(10-16)11-17/h3-7,12,14H,2,8-11,16H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one has a molecular weight of 278.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one is sourced from PubChem (CID 119485210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).