2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C16H25ClN2OS — CID 119539076

IUPAC2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)SCc2ccccc2)C1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-13(20-12-14-6-4-3-5-7-14)16(19)18-9-8-15(11-18)10-17-2;/h3-7,13,15,17H,8-12H2,1-2H3;1H
InChIKeyTTXHEPFMYFWWNS-UHFFFAOYSA-N
MW328.91 g/mol
LogP2.80
Rot. Bonds6

About 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119539076) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119539076
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)SCc2ccccc2)C1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-13(20-12-14-6-4-3-5-7-14)16(19)18-9-8-15(11-18)10-17-2;/h3-7,13,15,17H,8-12H2,1-2H3;1H
InChIKeyTTXHEPFMYFWWNS-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539357
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540343
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974649
(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974651
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119539209
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541802
2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997771

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119539076) is 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is CNCC1CCN(C(=O)C(C)SCc2ccccc2)C1.Cl.
What is the InChIKey of 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is TTXHEPFMYFWWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c1-13(20-12-14-6-4-3-5-7-14)16(19)18-9-8-15(11-18)10-17-2;/h3-7,13,15,17H,8-12H2,1-2H3;1H.
What are the key properties of 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119539076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).