1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine

C12H16BrNOS — CID 102649096

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCO1)c1cc(C)c(Br)s1
InChIInChI=1S/C12H16BrNOS/c1-8-7-10(16-12(8)13)11(14-2)9-5-3-4-6-15-9/h5,7,11,14H,3-4,6H2,1-2H3
InChIKeyHIVNJCKFSHRHBU-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.77
Rot. Bonds3

About 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine

1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine (PubChem CID 102649096) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
PubChem CID102649096
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCO1)c1cc(C)c(Br)s1
InChIInChI=1S/C12H16BrNOS/c1-8-7-10(16-12(8)13)11(14-2)9-5-3-4-6-15-9/h5,7,11,14H,3-4,6H2,1-2H3
InChIKeyHIVNJCKFSHRHBU-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydrofuran-5-yl)methyl]hydrazine
CID 102654369
1-(3-bromo-5-methylphenyl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
CID 102648834
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 79981867
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 79981581
1-(3-bromo-5-methylthiophen-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 79981226
N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine
CID 79981880
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
CID 102648818
1-(3,4-dihydro-2H-pyran-6-yl)-N-methyl-1-(1,3-thiazol-4-yl)methanamine
CID 102647886
1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 79991852
1-(5-bromothiophen-3-yl)-1-(2,3-dihydrofuran-5-yl)-N-methylmethanamine
CID 102652893
N-[3,4-dihydro-2H-pyran-6-yl-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 102649355
1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 79992393

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine (CID 102649096) is 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine is CNC(C1=CCCCO1)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine?
The InChIKey is HIVNJCKFSHRHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-8-7-10(16-12(8)13)11(14-2)9-5-3-4-6-15-9/h5,7,11,14H,3-4,6H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine?
1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine has a molecular weight of 302.24 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine is sourced from PubChem (CID 102649096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).