1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride

C15H23ClN2O2S — CID 119484203

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
SMILESCSc1ccc(OC(C)C(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-11(15(18)17-8-7-12(9-16)10-17)19-13-3-5-14(20-2)6-4-13;/h3-6,11-12H,7-10,16H2,1-2H3;1H
InChIKeyWCVCTCYJHMEFLX-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.40
Rot. Bonds5

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride (PubChem CID 119484203) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
PubChem CID119484203
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
SMILESCSc1ccc(OC(C)C(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-11(15(18)17-8-7-12(9-16)10-17)19-13-3-5-14(20-2)6-4-13;/h3-6,11-12H,7-10,16H2,1-2H3;1H
InChIKeyWCVCTCYJHMEFLX-UHFFFAOYSA-N
XLogP2.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119543670
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119635987
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate
CID 96999263
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 120741850
1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 86909547
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119464933
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride (CID 119484203) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride is CSc1ccc(OC(C)C(=O)N2CCC(CN)C2)cc1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride?
The InChIKey is WCVCTCYJHMEFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-11(15(18)17-8-7-12(9-16)10-17)19-13-3-5-14(20-2)6-4-13;/h3-6,11-12H,7-10,16H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 2.40, 5 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]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119484203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).