1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride

C14H20Cl2N2OS — CID 119485442

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)CSCc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H19ClN2OS.ClH/c15-13-3-1-11(2-4-13)9-19-10-14(18)17-6-5-12(7-16)8-17;/h1-4,12H,5-10,16H2;1H
InChIKeyKMTHZIAHIGLRIP-UHFFFAOYSA-N
MW335.30 g/mol
LogP2.80
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride (PubChem CID 119485442) has the molecular formula C14H20Cl2N2OS and a molecular weight of 335.30 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
PubChem CID119485442
Molecular FormulaC14H20Cl2N2OS
Molecular Weight335.30 g/mol
Exact Mass334.07
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)CSCc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H19ClN2OS.ClH/c15-13-3-1-11(2-4-13)9-19-10-14(18)17-6-5-12(7-16)8-17;/h1-4,12H,5-10,16H2;1H
InChIKeyKMTHZIAHIGLRIP-UHFFFAOYSA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;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

2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 119484620
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119646487
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
CID 119483448
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124612046
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120744867
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride (CID 119485442) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride is Cl.NCC1CCN(C(=O)CSCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The InChIKey is KMTHZIAHIGLRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS.ClH/c15-13-3-1-11(2-4-13)9-19-10-14(18)17-6-5-12(7-16)8-17;/h1-4,12H,5-10,16H2;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride has a molecular weight of 335.30 g/mol, XLogP of 2.80, 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-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride is sourced from PubChem (CID 119485442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).