1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride

C20H24Cl2N2OS — CID 120806362

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)C(Sc2ccccc2Cl)c2ccccc2)C1.Cl
InChIInChI=1S/C20H23ClN2OS.ClH/c1-20(13-22)11-12-23(14-20)19(24)18(15-7-3-2-4-8-15)25-17-10-6-5-9-16(17)21;/h2-10,18H,11-14,22H2,1H3;1H
InChIKeyHMKFLPNIMHUKRS-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.79
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride (PubChem CID 120806362) has the molecular formula C20H24Cl2N2OS and a molecular weight of 411.40 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride
PubChem CID120806362
Molecular FormulaC20H24Cl2N2OS
Molecular Weight411.40 g/mol
Exact Mass410.10
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)C(Sc2ccccc2Cl)c2ccccc2)C1.Cl
InChIInChI=1S/C20H23ClN2OS.ClH/c1-20(13-22)11-12-23(14-20)19(24)18(15-7-3-2-4-8-15)25-17-10-6-5-9-16(17)21;/h2-10,18H,11-14,22H2,1H3;1H
InChIKeyHMKFLPNIMHUKRS-UHFFFAOYSA-N
XLogP4.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone
CID 120806359
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 120808146
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone;hydrochloride
CID 120772241
2-(2-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119541389
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 120809772
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
CID 120803852
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 120809621
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride
CID 120807240
1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258110

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride (CID 120806362) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride is CC1(CN)CCN(C(=O)C(Sc2ccccc2Cl)c2ccccc2)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is HMKFLPNIMHUKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS.ClH/c1-20(13-22)11-12-23(14-20)19(24)18(15-7-3-2-4-8-15)25-17-10-6-5-9-16(17)21;/h2-10,18H,11-14,22H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 411.40 g/mol, XLogP of 4.79, 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-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 120806362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).