1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine

C15H22BrNO2S — CID 105167581

IUPAC1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
SMILESCNC(c1csc(Br)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H22BrNO2S/c1-17-14(12-8-13(16)20-10-12)11-2-5-19-15(9-11)3-6-18-7-4-15/h8,10-11,14,17H,2-7,9H2,1H3
InChIKeyUJLCXEJGINTPIE-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.75
Rot. Bonds3

About 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine

1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine (PubChem CID 105167581) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
PubChem CID105167581
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
SMILESCNC(c1csc(Br)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H22BrNO2S/c1-17-14(12-8-13(16)20-10-12)11-2-5-19-15(9-11)3-6-18-7-4-15/h8,10-11,14,17H,2-7,9H2,1H3
InChIKeyUJLCXEJGINTPIE-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-iodothiophen-3-yl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010075
1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105012018
[(5-bromothiophen-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325971
1-(5-bromothiophen-3-yl)-1-cyclopropyl-N-methylmethanamine
CID 105157259
1-(4-bromo-3-fluorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017006
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 105012049
1-(5-bromothiophen-3-yl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 105153841
1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79907540
1-(3,5-dimethylphenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016685
(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 79914594
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 104790003
1-(2,5-dibromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017245

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine (CID 105167581) is 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine is CNC(c1csc(Br)c1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The InChIKey is UJLCXEJGINTPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-17-14(12-8-13(16)20-10-12)11-2-5-19-15(9-11)3-6-18-7-4-15/h8,10-11,14,17H,2-7,9H2,1H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine has a molecular weight of 360.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine is sourced from PubChem (CID 105167581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).