N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine

C16H20N2OS — CID 79963246

IUPACN-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine
SMILESCCNC(c1cnc2ccccc2c1)C1CSCCO1
InChIInChI=1S/C16H20N2OS/c1-2-17-16(15-11-20-8-7-19-15)13-9-12-5-3-4-6-14(12)18-10-13/h3-6,9-10,15-17H,2,7-8,11H2,1H3
InChIKeyHORBSTWIGRWQKO-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.02
Rot. Bonds4

About N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine

N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine (PubChem CID 79963246) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine
PubChem CID79963246
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC NameN-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine
SMILESCCNC(c1cnc2ccccc2c1)C1CSCCO1
InChIInChI=1S/C16H20N2OS/c1-2-17-16(15-11-20-8-7-19-15)13-9-12-5-3-4-6-14(12)18-10-13/h3-6,9-10,15-17H,2,7-8,11H2,1H3
InChIKeyHORBSTWIGRWQKO-UHFFFAOYSA-N
XLogP3.02
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine?
The IUPAC name of N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine (CID 79963246) is N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine?
The canonical SMILES for N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine is CCNC(c1cnc2ccccc2c1)C1CSCCO1.
What is the InChIKey of N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine?
The InChIKey is HORBSTWIGRWQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-2-17-16(15-11-20-8-7-19-15)13-9-12-5-3-4-6-14(12)18-10-13/h3-6,9-10,15-17H,2,7-8,11H2,1H3.
What are the key properties of N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine?
N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine has a molecular weight of 288.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine is sourced from PubChem (CID 79963246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).