1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine

C13H13BrClNOS — CID 113389706

IUPAC1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine
SMILESCC(N)c1ccc(OCc2cc(Br)cs2)c(Cl)c1
InChIInChI=1S/C13H13BrClNOS/c1-8(16)9-2-3-13(12(15)4-9)17-6-11-5-10(14)7-18-11/h2-5,7-8H,6,16H2,1H3
InChIKeyJVTKWMDSQXGMNL-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine

1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine (PubChem CID 113389706) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine
PubChem CID113389706
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine
SMILESCC(N)c1ccc(OCc2cc(Br)cs2)c(Cl)c1
InChIInChI=1S/C13H13BrClNOS/c1-8(16)9-2-3-13(12(15)4-9)17-6-11-5-10(14)7-18-11/h2-5,7-8H,6,16H2,1H3
InChIKeyJVTKWMDSQXGMNL-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine?
The IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine (CID 113389706) is 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine.
What is the SMILES notation for 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine?
The canonical SMILES for 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine is CC(N)c1ccc(OCc2cc(Br)cs2)c(Cl)c1.
What is the InChIKey of 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine?
The InChIKey is JVTKWMDSQXGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-8(16)9-2-3-13(12(15)4-9)17-6-11-5-10(14)7-18-11/h2-5,7-8H,6,16H2,1H3.
What are the key properties of 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine?
1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine has a molecular weight of 346.68 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine is sourced from PubChem (CID 113389706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).