1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone

C14H20N2O2S — CID 119634037

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CCCC2CN)c1
InChIInChI=1S/C14H20N2O2S/c1-18-12-5-2-6-13(8-12)19-10-14(17)16-7-3-4-11(16)9-15/h2,5-6,8,11H,3-4,7,9-10,15H2,1H3
InChIKeySKXDTQLTLOSQGU-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.74
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone (PubChem CID 119634037) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
PubChem CID119634037
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CCCC2CN)c1
InChIInChI=1S/C14H20N2O2S/c1-18-12-5-2-6-13(8-12)19-10-14(17)16-7-3-4-11(16)9-15/h2,5-6,8,11H,3-4,7,9-10,15H2,1H3
InChIKeySKXDTQLTLOSQGU-UHFFFAOYSA-N
XLogP1.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119630975
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567
2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 72854515
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 131903155
2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 18894939
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119468671
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone (CID 119634037) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone is COc1cccc(SCC(=O)N2CCCC2CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The InChIKey is SKXDTQLTLOSQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-18-12-5-2-6-13(8-12)19-10-14(17)16-7-3-4-11(16)9-15/h2,5-6,8,11H,3-4,7,9-10,15H2,1H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone has a molecular weight of 280.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 119634037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).