1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine

C13H20BrNOS — CID 79991199

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
SMILESCc1cc(C(N)CCC2CCCCO2)sc1Br
InChIInChI=1S/C13H20BrNOS/c1-9-8-12(17-13(9)14)11(15)6-5-10-4-2-3-7-16-10/h8,10-11H,2-7,15H2,1H3
InChIKeyWDPGZVJKGNKJBR-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.17
Rot. Bonds4

About 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine

1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine (PubChem CID 79991199) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
PubChem CID79991199
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
SMILESCc1cc(C(N)CCC2CCCCO2)sc1Br
InChIInChI=1S/C13H20BrNOS/c1-9-8-12(17-13(9)14)11(15)6-5-10-4-2-3-7-16-10/h8,10-11H,2-7,15H2,1H3
InChIKeyWDPGZVJKGNKJBR-UHFFFAOYSA-N
XLogP4.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 79992064
1-(5-bromothiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
CID 63951738
1-(2,5-dibromothiophen-3-yl)-3-(oxan-2-yl)propan-1-amine
CID 63951729
1-(2,5-dimethylthiophen-3-yl)-3-(oxan-2-yl)propan-1-amine
CID 63953738
3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
CID 104990469
3-(oxan-2-yl)-1-(2,3,5,6-tetramethylphenyl)propan-1-amine
CID 63952126
1-(4-fluoro-2,6-dimethylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 106877357
1-(4-methoxy-3,5-dimethylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 83056985
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953532
3-(oxolan-2-yl)-1-(2,3,5,6-tetramethylphenyl)propan-1-amine
CID 65155041
2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
CID 80534126
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine;hydrochloride
CID 171203275

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine (CID 79991199) is 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine is Cc1cc(C(N)CCC2CCCCO2)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine?
The InChIKey is WDPGZVJKGNKJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-9-8-12(17-13(9)14)11(15)6-5-10-4-2-3-7-16-10/h8,10-11H,2-7,15H2,1H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine?
1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine has a molecular weight of 318.28 g/mol, XLogP of 4.17, 4 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)-3-(oxan-2-yl)propan-1-amine is sourced from PubChem (CID 79991199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).