3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine

C17H18N2O2 — CID 104707028

IUPAC3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCCc2cccnc2)c(C#CCN)c1
InChIInChI=1S/C17H18N2O2/c1-20-16-6-7-17(15(12-16)5-2-9-18)21-11-8-14-4-3-10-19-13-14/h3-4,6-7,10,12-13H,8-9,11,18H2,1H3
InChIKeyQPRHOPUSJYFWLP-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.02
Rot. Bonds5

About 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine

3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 104707028) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine
PubChem CID104707028
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCCc2cccnc2)c(C#CCN)c1
InChIInChI=1S/C17H18N2O2/c1-20-16-6-7-17(15(12-16)5-2-9-18)21-11-8-14-4-3-10-19-13-14/h3-4,6-7,10,12-13H,8-9,11,18H2,1H3
InChIKeyQPRHOPUSJYFWLP-UHFFFAOYSA-N
XLogP2.02
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.02
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-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706976
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
[3,5-dimethoxy-4-(2-pyridin-3-ylethoxy)phenyl]methanamine
CID 63265023
3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine
CID 63262801
3-[5-methoxy-2-(2-pyridin-2-ylethoxy)phenyl]prop-2-yn-1-ol
CID 104706560
3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706915
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63262710
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706465
3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
CID 104706850
3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706960

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine (CID 104707028) is 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine is COc1ccc(OCCc2cccnc2)c(C#CCN)c1.
What is the InChIKey of 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is QPRHOPUSJYFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-16-6-7-17(15(12-16)5-2-9-18)21-11-8-14-4-3-10-19-13-14/h3-4,6-7,10,12-13H,8-9,11,18H2,1H3.
What are the key properties of 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine?
3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 282.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104707028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).