1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine

C16H20BrNS — CID 112747313

IUPAC1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine
SMILESCC1(C)CN(Cc2csc3ccccc23)CCC1Br
InChIInChI=1S/C16H20BrNS/c1-16(2)11-18(8-7-15(16)17)9-12-10-19-14-6-4-3-5-13(12)14/h3-6,10,15H,7-9,11H2,1-2H3
InChIKeyLHYYMGSWAMBZAV-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.90
Rot. Bonds2

About 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine

1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine (PubChem CID 112747313) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine
PubChem CID112747313
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine
SMILESCC1(C)CN(Cc2csc3ccccc23)CCC1Br
InChIInChI=1S/C16H20BrNS/c1-16(2)11-18(8-7-15(16)17)9-12-10-19-14-6-4-3-5-13(12)14/h3-6,10,15H,7-9,11H2,1-2H3
InChIKeyLHYYMGSWAMBZAV-UHFFFAOYSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol
CID 134696635
1-[1-(1-benzothiophen-3-ylmethyl)-3-methylpyrrolidin-3-yl]-N-methylmethanamine
CID 106318658
(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365
1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64869945
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine
CID 114800517
1-(1-benzothiophen-3-ylmethyl)-3-methylpiperidin-4-one
CID 114500240
2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659440
1-(1-benzothiophen-3-ylmethyl)-2,2,5,5-tetramethylpiperazine
CID 64838953
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220
10-(1-benzothiophen-3-ylmethyl)-6,10-diazaspiro[4.6]undecane
CID 64869502
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine (CID 112747313) is 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine is CC1(C)CN(Cc2csc3ccccc23)CCC1Br.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine?
The InChIKey is LHYYMGSWAMBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-16(2)11-18(8-7-15(16)17)9-12-10-19-14-6-4-3-5-13(12)14/h3-6,10,15H,7-9,11H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine?
1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine has a molecular weight of 338.31 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine is sourced from PubChem (CID 112747313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).