1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride

C15H22Cl2N2OS — CID 120808622

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)CSCc2cccc(Cl)c2)C1.Cl
InChIInChI=1S/C15H21ClN2OS.ClH/c1-15(10-17)5-6-18(11-15)14(19)9-20-8-12-3-2-4-13(16)7-12;/h2-4,7H,5-6,8-11,17H2,1H3;1H
InChIKeyQVCBZRCMMXTKDT-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.19
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride (PubChem CID 120808622) has the molecular formula C15H22Cl2N2OS and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
PubChem CID120808622
Molecular FormulaC15H22Cl2N2OS
Molecular Weight349.33 g/mol
Exact Mass348.08
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)CSCc2cccc(Cl)c2)C1.Cl
InChIInChI=1S/C15H21ClN2OS.ClH/c1-15(10-17)5-6-18(11-15)14(19)9-20-8-12-3-2-4-13(16)7-12;/h2-4,7H,5-6,8-11,17H2,1H3;1H
InChIKeyQVCBZRCMMXTKDT-UHFFFAOYSA-N
XLogP3.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146305
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
CID 120805062
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone
CID 120807217
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone
CID 120803979
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclohexyl]methanone
CID 120804905
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
CID 120807474
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride (CID 120808622) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride is CC1(CN)CCN(C(=O)CSCc2cccc(Cl)c2)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The InChIKey is QVCBZRCMMXTKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS.ClH/c1-15(10-17)5-6-18(11-15)14(19)9-20-8-12-3-2-4-13(16)7-12;/h2-4,7H,5-6,8-11,17H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride has a molecular weight of 349.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride is sourced from PubChem (CID 120808622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).