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

C19H21Cl2FN2OS — CID 119484677

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)C1
InChIInChI=1S/C19H20ClFN2OS.ClH/c20-16-10-15(6-7-17(16)21)25-18(14-4-2-1-3-5-14)19(24)23-9-8-13(11-22)12-23;/h1-7,10,13,18H,8-9,11-12,22H2;1H
InChIKeyKVZJORNKDBBDPA-UHFFFAOYSA-N
MW415.36 g/mol
LogP4.54
Rot. Bonds5

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (PubChem CID 119484677) has the molecular formula C19H21Cl2FN2OS and a molecular weight of 415.36 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
PubChem CID119484677
Molecular FormulaC19H21Cl2FN2OS
Molecular Weight415.36 g/mol
Exact Mass414.07
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)C1
InChIInChI=1S/C19H20ClFN2OS.ClH/c20-16-10-15(6-7-17(16)21)25-18(14-4-2-1-3-5-14)19(24)23-9-8-13(11-22)12-23;/h1-7,10,13,18H,8-9,11-12,22H2;1H
InChIKeyKVZJORNKDBBDPA-UHFFFAOYSA-N
XLogP4.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride with MolForge

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Related Compounds

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-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423291
1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423328
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone
CID 120806359
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484659
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119409196
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride
CID 119476072
2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119398411
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
2-(2-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119541389
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (CID 119484677) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is Cl.NCC1CCN(C(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is KVZJORNKDBBDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2OS.ClH/c20-16-10-15(6-7-17(16)21)25-18(14-4-2-1-3-5-14)19(24)23-9-8-13(11-22)12-23;/h1-7,10,13,18H,8-9,11-12,22H2;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 415.36 g/mol, XLogP of 4.54, 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-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119484677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).