1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride

C21H27ClN2OS — CID 119484659

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCc1ccc(SC(C(=O)N2CCC(CN)C2)c2ccccc2)c(C)c1.Cl
InChIInChI=1S/C21H26N2OS.ClH/c1-15-8-9-19(16(2)12-15)25-20(18-6-4-3-5-7-18)21(24)23-11-10-17(13-22)14-23;/h3-9,12,17,20H,10-11,13-14,22H2,1-2H3;1H
InChIKeyRKWWCHVUVIGCLG-UHFFFAOYSA-N
MW390.98 g/mol
LogP4.37
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride (PubChem CID 119484659) has the molecular formula C21H27ClN2OS and a molecular weight of 390.98 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
PubChem CID119484659
Molecular FormulaC21H27ClN2OS
Molecular Weight390.98 g/mol
Exact Mass390.15
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCc1ccc(SC(C(=O)N2CCC(CN)C2)c2ccccc2)c(C)c1.Cl
InChIInChI=1S/C21H26N2OS.ClH/c1-15-8-9-19(16(2)12-15)25-20(18-6-4-3-5-7-18)21(24)23-11-10-17(13-22)14-23;/h3-9,12,17,20H,10-11,13-14,22H2,1-2H3;1H
InChIKeyRKWWCHVUVIGCLG-UHFFFAOYSA-N
XLogP4.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.98
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone
CID 119374247
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119485700
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677
1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423328
2-(2-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119541389
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423291
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 124611587
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119409196
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride (CID 119484659) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride is Cc1ccc(SC(C(=O)N2CCC(CN)C2)c2ccccc2)c(C)c1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is RKWWCHVUVIGCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS.ClH/c1-15-8-9-19(16(2)12-15)25-20(18-6-4-3-5-7-18)21(24)23-11-10-17(13-22)14-23;/h3-9,12,17,20H,10-11,13-14,22H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 390.98 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119484659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).