1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine

C12H18BrNOS — CID 165400803

IUPAC1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1sc(Br)cc1C1CCOCC1
InChIInChI=1S/C12H18BrNOS/c1-14(2)8-11-10(7-12(13)16-11)9-3-5-15-6-4-9/h7,9H,3-6,8H2,1-2H3
InChIKeyXTIVDZNIKIFVGM-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.47
Rot. Bonds3

About 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine

1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine (PubChem CID 165400803) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine
PubChem CID165400803
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1sc(Br)cc1C1CCOCC1
InChIInChI=1S/C12H18BrNOS/c1-14(2)8-11-10(7-12(13)16-11)9-3-5-15-6-4-9/h7,9H,3-6,8H2,1-2H3
InChIKeyXTIVDZNIKIFVGM-UHFFFAOYSA-N
XLogP3.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine (CID 165400803) is 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1sc(Br)cc1C1CCOCC1.
What is the InChIKey of 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine?
The InChIKey is XTIVDZNIKIFVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-14(2)8-11-10(7-12(13)16-11)9-3-5-15-6-4-9/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine?
1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine has a molecular weight of 304.25 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 165400803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).