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

C14H20N2OS — CID 119484308

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCC(CN)C1
InChIInChI=1S/C14H20N2OS/c1-11-4-2-3-5-13(11)18-10-14(17)16-7-6-12(8-15)9-16/h2-5,12H,6-10,15H2,1H3
InChIKeyHJMSUNAAFDALAX-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.89
Rot. Bonds4

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 119484308) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID119484308
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCC(CN)C1
InChIInChI=1S/C14H20N2OS/c1-11-4-2-3-5-13(11)18-10-14(17)16-7-6-12(8-15)9-16/h2-5,12H,6-10,15H2,1H3
InChIKeyHJMSUNAAFDALAX-UHFFFAOYSA-N
XLogP1.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 95714495
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
CID 119483448
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118770415

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (CID 119484308) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is HJMSUNAAFDALAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-11-4-2-3-5-13(11)18-10-14(17)16-7-6-12(8-15)9-16/h2-5,12H,6-10,15H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 264.39 g/mol, XLogP of 1.89, 4 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-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 119484308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).