3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine

C15H19NO3 — CID 104706960

IUPAC3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCC2CCOC2)c(C#CCN)c1
InChIInChI=1S/C15H19NO3/c1-17-14-4-5-15(13(9-14)3-2-7-16)19-11-12-6-8-18-10-12/h4-5,9,12H,6-8,10-11,16H2,1H3
InChIKeyXHDOFVKZBRLVAS-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.42
Rot. Bonds4

About 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine

3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 104706960) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
PubChem CID104706960
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCC2CCOC2)c(C#CCN)c1
InChIInChI=1S/C15H19NO3/c1-17-14-4-5-15(13(9-14)3-2-7-16)19-11-12-6-8-18-10-12/h4-5,9,12H,6-8,10-11,16H2,1H3
InChIKeyXHDOFVKZBRLVAS-UHFFFAOYSA-N
XLogP1.42
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
2-[4-methoxy-2-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 54977200
3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
CID 104706850
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane
CID 54976947
4-methoxy-3-(oxolan-3-ylmethoxy)aniline
CID 61313811
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323803
3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane
CID 54977448
3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706920
3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104706985

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine (CID 104706960) is 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine is COc1ccc(OCC2CCOC2)c(C#CCN)c1.
What is the InChIKey of 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is XHDOFVKZBRLVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-17-14-4-5-15(13(9-14)3-2-7-16)19-11-12-6-8-18-10-12/h4-5,9,12H,6-8,10-11,16H2,1H3.
What are the key properties of 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine?
3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 261.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104706960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).