1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride

C16H24BrClN2OS — CID 120808758

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
SMILESCc1cc(SCC(=O)N2CCC(C)(CN)C2)c(C)cc1Br.Cl
InChIInChI=1S/C16H23BrN2OS.ClH/c1-11-7-14(12(2)6-13(11)17)21-8-15(20)19-5-4-16(3,9-18)10-19;/h6-7H,4-5,8-10,18H2,1-3H3;1H
InChIKeyGMRVNYYXJINACB-UHFFFAOYSA-N
MW407.81 g/mol
LogP3.78
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride (PubChem CID 120808758) has the molecular formula C16H24BrClN2OS and a molecular weight of 407.81 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
PubChem CID120808758
Molecular FormulaC16H24BrClN2OS
Molecular Weight407.81 g/mol
Exact Mass406.05
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
SMILESCc1cc(SCC(=O)N2CCC(C)(CN)C2)c(C)cc1Br.Cl
InChIInChI=1S/C16H23BrN2OS.ClH/c1-11-7-14(12(2)6-13(11)17)21-8-15(20)19-5-4-16(3,9-18)10-19;/h6-7H,4-5,8-10,18H2,1-3H3;1H
InChIKeyGMRVNYYXJINACB-UHFFFAOYSA-N
XLogP3.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 120810361
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 120808790
1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone
CID 119373841
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone
CID 56537890
4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione
CID 66083792
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 119415276
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one
CID 62045580
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 120807684
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-3-methylfuran-2-yl)methanone
CID 120810041
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone;hydrochloride
CID 120810336

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride (CID 120808758) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride is Cc1cc(SCC(=O)N2CCC(C)(CN)C2)c(C)cc1Br.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride?
The InChIKey is GMRVNYYXJINACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS.ClH/c1-11-7-14(12(2)6-13(11)17)21-8-15(20)19-5-4-16(3,9-18)10-19;/h6-7H,4-5,8-10,18H2,1-3H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride has a molecular weight of 407.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 120808758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).