N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine

C15H23NO3S — CID 79963651

IUPACN-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(OC)ccc1OC)C1CSCCO1
InChIInChI=1S/C15H23NO3S/c1-4-16-15(14-10-20-8-7-19-14)12-9-11(17-2)5-6-13(12)18-3/h5-6,9,14-16H,4,7-8,10H2,1-3H3
InChIKeyHFVFZEMXWMFBCE-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.49
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine

N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine (PubChem CID 79963651) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
PubChem CID79963651
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(OC)ccc1OC)C1CSCCO1
InChIInChI=1S/C15H23NO3S/c1-4-16-15(14-10-20-8-7-19-14)12-9-11(17-2)5-6-13(12)18-3/h5-6,9,14-16H,4,7-8,10H2,1-3H3
InChIKeyHFVFZEMXWMFBCE-UHFFFAOYSA-N
XLogP2.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705
N-[1,4-oxathian-2-yl-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 79962439
N-[cyclopentyl-(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43489527
N-[(2,5-dimethoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66478019
N-[2,3-dihydrofuran-5-yl(1,4-oxathian-2-yl)methyl]ethanamine
CID 102651946
N-[1,4-dioxan-2-yl-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 55120194
(5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine
CID 79963116
1-(2,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43489494
N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
CID 116506328
1-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylmorpholin-2-yl)methanamine
CID 79092776
1-(2,5-dimethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43489495
1-(2,5-dimethoxyphenyl)-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 103987375

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine (CID 79963651) is N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine is CCNC(c1cc(OC)ccc1OC)C1CSCCO1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?
The InChIKey is HFVFZEMXWMFBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-16-15(14-10-20-8-7-19-14)12-9-11(17-2)5-6-13(12)18-3/h5-6,9,14-16H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?
N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine has a molecular weight of 297.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine is sourced from PubChem (CID 79963651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).