N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine

C12H20BrNOS — CID 65047343

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NC(C)c1ccc(Br)s1)C(C)C
InChIInChI=1S/C12H20BrNOS/c1-8(2)10(7-15-4)14-9(3)11-5-6-12(13)16-11/h5-6,8-10,14H,7H2,1-4H3
InChIKeyVODFLLTVVQCURY-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.83
Rot. Bonds6

About N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine

N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 65047343) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID65047343
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NC(C)c1ccc(Br)s1)C(C)C
InChIInChI=1S/C12H20BrNOS/c1-8(2)10(7-15-4)14-9(3)11-5-6-12(13)16-11/h5-6,8-10,14H,7H2,1-4H3
InChIKeyVODFLLTVVQCURY-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine (CID 65047343) is N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine is COCC(NC(C)c1ccc(Br)s1)C(C)C.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is VODFLLTVVQCURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-8(2)10(7-15-4)14-9(3)11-5-6-12(13)16-11/h5-6,8-10,14H,7H2,1-4H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine?
N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 306.27 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 65047343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).