1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride

C14H19Cl3N2OS — CID 119633007

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C14H18Cl2N2OS.ClH/c1-9(14(19)18-6-2-3-11(18)8-17)20-13-7-10(15)4-5-12(13)16;/h4-5,7,9,11H,2-3,6,8,17H2,1H3;1H
InChIKeyFBUQQGPGLYDYNA-UHFFFAOYSA-N
MW369.75 g/mol
LogP3.85
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119633007) has the molecular formula C14H19Cl3N2OS and a molecular weight of 369.75 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119633007
Molecular FormulaC14H19Cl3N2OS
Molecular Weight369.75 g/mol
Exact Mass368.03
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C14H18Cl2N2OS.ClH/c1-9(14(19)18-6-2-3-11(18)8-17)20-13-7-10(15)4-5-12(13)16;/h4-5,7,9,11H,2-3,6,8,17H2,1H3;1H
InChIKeyFBUQQGPGLYDYNA-UHFFFAOYSA-N
XLogP3.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.75
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 119631438
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 60530288
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one
CID 119634507
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119631035
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119562178
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119466707
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 98790527
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119634260
2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469335
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119540699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride (CID 119633007) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride is CC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is FBUQQGPGLYDYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2OS.ClH/c1-9(14(19)18-6-2-3-11(18)8-17)20-13-7-10(15)4-5-12(13)16;/h4-5,7,9,11H,2-3,6,8,17H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 369.75 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119633007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).