1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride

C13H21Cl2N3OS — CID 119632151

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
SMILESCl.Cl.NCC1CCCN1C(=O)CSCc1ccccn1
InChIInChI=1S/C13H19N3OS.2ClH/c14-8-12-5-3-7-16(12)13(17)10-18-9-11-4-1-2-6-15-11;;/h1-2,4,6,12H,3,5,7-10,14H2;2*1H
InChIKeyHSMKDRPIDGCOPA-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.11
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride (PubChem CID 119632151) has the molecular formula C13H21Cl2N3OS and a molecular weight of 338.30 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
PubChem CID119632151
Molecular FormulaC13H21Cl2N3OS
Molecular Weight338.30 g/mol
Exact Mass337.08
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
SMILESCl.Cl.NCC1CCCN1C(=O)CSCc1ccccn1
InChIInChI=1S/C13H19N3OS.2ClH/c14-8-12-5-3-7-16(12)13(17)10-18-9-11-4-1-2-6-15-11;;/h1-2,4,6,12H,3,5,7-10,14H2;2*1H
InChIKeyHSMKDRPIDGCOPA-UHFFFAOYSA-N
XLogP2.11
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81479420
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119634555
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
CID 119632371
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119632087
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 119518141
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 95299053
1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 116636366
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 120814691
1-[(2R)-2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95842154
3-amino-N-[[1-(3-pyridin-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120578303
1-[3-(aminomethyl)morpholin-4-yl]-4-pyridin-2-ylbutan-1-one
CID 115270907
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one;hydrochloride
CID 119633834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride (CID 119632151) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride is Cl.Cl.NCC1CCCN1C(=O)CSCc1ccccn1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The InChIKey is HSMKDRPIDGCOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.2ClH/c14-8-12-5-3-7-16(12)13(17)10-18-9-11-4-1-2-6-15-11;;/h1-2,4,6,12H,3,5,7-10,14H2;2*1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride has a molecular weight of 338.30 g/mol, XLogP of 2.11, 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-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride is sourced from PubChem (CID 119632151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).