N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine

C16H25NO3 — CID 79365268

IUPACN-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine
SMILESCCNCC1CCCOC1c1cc(OC)ccc1OC
InChIInChI=1S/C16H25NO3/c1-4-17-11-12-6-5-9-20-16(12)14-10-13(18-2)7-8-15(14)19-3/h7-8,10,12,16-17H,4-6,9,11H2,1-3H3
InChIKeyPIQLBDDYTVLWIN-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.78
Rot. Bonds6

About N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine

N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine (PubChem CID 79365268) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine
PubChem CID79365268
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine
SMILESCCNCC1CCCOC1c1cc(OC)ccc1OC
InChIInChI=1S/C16H25NO3/c1-4-17-11-12-6-5-9-20-16(12)14-10-13(18-2)7-8-15(14)19-3/h7-8,10,12,16-17H,4-6,9,11H2,1-3H3
InChIKeyPIQLBDDYTVLWIN-UHFFFAOYSA-N
XLogP2.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine (CID 79365268) is N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine is CCNCC1CCCOC1c1cc(OC)ccc1OC.
What is the InChIKey of N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine?
The InChIKey is PIQLBDDYTVLWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-17-11-12-6-5-9-20-16(12)14-10-13(18-2)7-8-15(14)19-3/h7-8,10,12,16-17H,4-6,9,11H2,1-3H3.
What are the key properties of N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine?
N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine has a molecular weight of 279.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine is sourced from PubChem (CID 79365268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).