1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride

C15H23ClN2O2S — CID 119483336

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
SMILESCOc1ccc(SCCC(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-19-13-2-4-14(5-3-13)20-9-7-15(18)17-8-6-12(10-16)11-17;/h2-5,12H,6-11,16H2,1H3;1H
InChIKeyCFXFSQDJMRYGTJ-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.41
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119483336) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119483336
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
SMILESCOc1ccc(SCCC(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-19-13-2-4-14(5-3-13)20-9-7-15(18)17-8-6-12(10-16)11-17;/h2-5,12H,6-11,16H2,1H3;1H
InChIKeyCFXFSQDJMRYGTJ-UHFFFAOYSA-N
XLogP2.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119483773
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119630975
1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 119423604
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
CID 119484667
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119487625
N-[1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 55484464
(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953045
4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62372547
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride (CID 119483336) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride is COc1ccc(SCCC(=O)N2CCC(CN)C2)cc1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is CFXFSQDJMRYGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-19-13-2-4-14(5-3-13)20-9-7-15(18)17-8-6-12(10-16)11-17;/h2-5,12H,6-11,16H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119483336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).