4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

C17H26BrClN2OS — CID 119396263

IUPAC4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CCCSc2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C17H25BrN2OS.ClH/c1-19-12-14-4-2-10-20(13-14)17(21)5-3-11-22-16-8-6-15(18)7-9-16;/h6-9,14,19H,2-5,10-13H2,1H3;1H
InChIKeyKNFCTJTXXSUDNZ-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.20
Rot. Bonds7

About 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119396263) has the molecular formula C17H26BrClN2OS and a molecular weight of 421.83 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119396263
Molecular FormulaC17H26BrClN2OS
Molecular Weight421.83 g/mol
Exact Mass420.06
IUPAC Name4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CCCSc2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C17H25BrN2OS.ClH/c1-19-12-14-4-2-10-20(13-14)17(21)5-3-11-22-16-8-6-15(18)7-9-16;/h6-9,14,19H,2-5,10-13H2,1H3;1H
InChIKeyKNFCTJTXXSUDNZ-UHFFFAOYSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397977
4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649863
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
CID 119484667
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one;hydrochloride
CID 119396461
4-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119398231
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119396535

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119396263) is 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is CNCC1CCCN(C(=O)CCCSc2ccc(Br)cc2)C1.Cl.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is KNFCTJTXXSUDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2OS.ClH/c1-19-12-14-4-2-10-20(13-14)17(21)5-3-11-22-16-8-6-15(18)7-9-16;/h6-9,14,19H,2-5,10-13H2,1H3;1H.
What are the key properties of 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 421.83 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119396263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).