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

C13H17ClN2OS — CID 62069294

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(CN)C2)c1
InChIInChI=1S/C13H17ClN2OS/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
InChIKeyCJKDSPYIDOYYTB-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.48
Rot. Bonds3

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

[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone (PubChem CID 62069294) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
PubChem CID62069294
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(CN)C2)c1
InChIInChI=1S/C13H17ClN2OS/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
InChIKeyCJKDSPYIDOYYTB-UHFFFAOYSA-N
XLogP2.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119485849
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
[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]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[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]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone (CID 62069294) is [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone is CSc1ccc(Cl)c(C(=O)N2CCC(CN)C2)c1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The InChIKey is CJKDSPYIDOYYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/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.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone has a molecular weight of 284.81 g/mol, XLogP of 2.48, 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 is sourced from PubChem (CID 62069294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).