1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone

C20H23ClN2OS — CID 119483448

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
SMILESNCC1CCN(C(=O)CSC(c2ccccc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H23ClN2OS/c21-18-8-6-17(7-9-18)20(16-4-2-1-3-5-16)25-14-19(24)23-11-10-15(12-22)13-23/h1-9,15,20H,10-14,22H2
InChIKeyGEXPXJQAZKUHRG-UHFFFAOYSA-N
MW374.94 g/mol
LogP3.97
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone (PubChem CID 119483448) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
PubChem CID119483448
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
SMILESNCC1CCN(C(=O)CSC(c2ccccc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H23ClN2OS/c21-18-8-6-17(7-9-18)20(16-4-2-1-3-5-16)25-14-19(24)23-11-10-15(12-22)13-23/h1-9,15,20H,10-14,22H2
InChIKeyGEXPXJQAZKUHRG-UHFFFAOYSA-N
XLogP3.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 95782520
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 52990905
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 119484620
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119414300
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124612046
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 124611116

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone (CID 119483448) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone is NCC1CCN(C(=O)CSC(c2ccccc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone?
The InChIKey is GEXPXJQAZKUHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c21-18-8-6-17(7-9-18)20(16-4-2-1-3-5-16)25-14-19(24)23-11-10-15(12-22)13-23/h1-9,15,20H,10-14,22H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone has a molecular weight of 374.94 g/mol, XLogP of 3.97, 6 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)-phenylmethyl]sulfanylethanone is sourced from PubChem (CID 119483448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).