2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C15H21Cl3N2OS — CID 119540699

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)Sc2cc(Cl)ccc2Cl)C1.Cl
InChIInChI=1S/C15H20Cl2N2OS.ClH/c1-10(21-14-7-12(16)3-4-13(14)17)15(20)19-6-5-11(9-19)8-18-2;/h3-4,7,10-11,18H,5-6,8-9H2,1-2H3;1H
InChIKeyIBROLAHVZYUCSD-UHFFFAOYSA-N
MW383.77 g/mol
LogP3.96
Rot. Bonds5

About 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119540699) has the molecular formula C15H21Cl3N2OS and a molecular weight of 383.77 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119540699
Molecular FormulaC15H21Cl3N2OS
Molecular Weight383.77 g/mol
Exact Mass382.04
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)Sc2cc(Cl)ccc2Cl)C1.Cl
InChIInChI=1S/C15H20Cl2N2OS.ClH/c1-10(21-14-7-12(16)3-4-13(14)17)15(20)19-6-5-11(9-19)8-18-2;/h3-4,7,10-11,18H,5-6,8-9H2,1-2H3;1H
InChIKeyIBROLAHVZYUCSD-UHFFFAOYSA-N
XLogP3.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119562178
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
2-(2-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119541389
2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55853656
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538465
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612547
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538641
2-(2,5-dichlorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119542676
[1-(3-chlorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538567
1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896307

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119540699) is 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is CNCC1CCN(C(=O)C(C)Sc2cc(Cl)ccc2Cl)C1.Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is IBROLAHVZYUCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2OS.ClH/c1-10(21-14-7-12(16)3-4-13(14)17)15(20)19-6-5-11(9-19)8-18-2;/h3-4,7,10-11,18H,5-6,8-9H2,1-2H3;1H.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 383.77 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119540699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).