1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride

C15H23ClN2O2S — CID 119630975

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
SMILESCOc1ccc(SCCC(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-19-13-4-6-14(7-5-13)20-10-8-15(18)17-9-2-3-12(17)11-16;/h4-7,12H,2-3,8-11,16H2,1H3;1H
InChIKeyHBWCNABRANZMEF-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.55
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119630975) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119630975
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
SMILESCOc1ccc(SCCC(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-19-13-4-6-14(7-5-13)20-10-8-15(18)17-9-2-3-12(17)11-16;/h4-7,12H,2-3,8-11,16H2,1H3;1H
InChIKeyHBWCNABRANZMEF-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 119175892
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55805360
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 119466304
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119487625
3-(3,4-dimethoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650803
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119466873
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride (CID 119630975) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride is COc1ccc(SCCC(=O)N2CCCC2CN)cc1.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is HBWCNABRANZMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-19-13-4-6-14(7-5-13)20-10-8-15(18)17-9-2-3-12(17)11-16;/h4-7,12H,2-3,8-11,16H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119630975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).