N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine

C14H22BrNOS — CID 114105516

IUPACN-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1C)C1CCOC1CC
InChIInChI=1S/C14H22BrNOS/c1-4-12-10(6-7-17-12)14(16-5-2)11-8-13(15)18-9(11)3/h8,10,12,14,16H,4-7H2,1-3H3
InChIKeyQZOPVYZMHPDZGR-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.28
Rot. Bonds5

About N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine

N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine (PubChem CID 114105516) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine
PubChem CID114105516
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC NameN-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1C)C1CCOC1CC
InChIInChI=1S/C14H22BrNOS/c1-4-12-10(6-7-17-12)14(16-5-2)11-8-13(15)18-9(11)3/h8,10,12,14,16H,4-7H2,1-3H3
InChIKeyQZOPVYZMHPDZGR-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine (CID 114105516) is N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine is CCNC(c1cc(Br)sc1C)C1CCOC1CC.
What is the InChIKey of N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine?
The InChIKey is QZOPVYZMHPDZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-4-12-10(6-7-17-12)14(16-5-2)11-8-13(15)18-9(11)3/h8,10,12,14,16H,4-7H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine?
N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine has a molecular weight of 332.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylthiophen-3-yl)-(2-ethyloxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 114105516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).