[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride

C13H18Cl2N2OS — CID 119485849

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(CN)C2)c1.Cl
InChIInChI=1S/C13H17ClN2OS.ClH/c1-18-10-2-3-12(14)11(6-10)13(17)16-5-4-9(7-15)8-16;/h2-3,6,9H,4-5,7-8,15H2,1H3;1H
InChIKeyPGXSOYBKOLVJHR-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.90
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride (PubChem CID 119485849) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
PubChem CID119485849
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(CN)C2)c1.Cl
InChIInChI=1S/C13H17ClN2OS.ClH/c1-18-10-2-3-12(14)11(6-10)13(17)16-5-4-9(7-15)8-16;/h2-3,6,9H,4-5,7-8,15H2,1H3;1H
InChIKeyPGXSOYBKOLVJHR-UHFFFAOYSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
CID 91795185
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
CID 79994151
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
N-(2-aminoethyl)-1-(2-chloro-5-methylsulfanylbenzoyl)piperidine-3-carboxamide
CID 119481286
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride (CID 119485849) is [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride is CSc1ccc(Cl)c(C(=O)N2CCC(CN)C2)c1.Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is PGXSOYBKOLVJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS.ClH/c1-18-10-2-3-12(14)11(6-10)13(17)16-5-4-9(7-15)8-16;/h2-3,6,9H,4-5,7-8,15H2,1H3;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 321.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119485849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).