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

C16H16N2O2 — CID 104706976

IUPAC3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCc2cccnc2)c(C#CCN)c1
InChIInChI=1S/C16H16N2O2/c1-19-15-6-7-16(14(10-15)5-2-8-17)20-12-13-4-3-9-18-11-13/h3-4,6-7,9-11H,8,12,17H2,1H3
InChIKeyYAVOZQCCIUZYLR-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.98
Rot. Bonds4

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

3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 104706976) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
PubChem CID104706976
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCc2cccnc2)c(C#CCN)c1
InChIInChI=1S/C16H16N2O2/c1-19-15-6-7-16(14(10-15)5-2-8-17)20-12-13-4-3-9-18-11-13/h3-4,6-7,9-11H,8,12,17H2,1H3
InChIKeyYAVOZQCCIUZYLR-UHFFFAOYSA-N
XLogP1.98
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.98
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-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104707028
3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706915
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
trifluoro-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]boranuide
CID 104706185
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377
3-[5-fluoro-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 60800603
[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43122520
3-[(7-methoxynaphthalen-2-yl)oxymethyl]pyridine
CID 166203848
[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine;hydrochloride
CID 42892412
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyridine
CID 11973926
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine (CID 104706976) is 3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine is COc1ccc(OCc2cccnc2)c(C#CCN)c1.
What is the InChIKey of 3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is YAVOZQCCIUZYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-19-15-6-7-16(14(10-15)5-2-8-17)20-12-13-4-3-9-18-11-13/h3-4,6-7,9-11H,8,12,17H2,1H3.
What are the key properties of 3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine?
3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 268.32 g/mol, XLogP of 1.98, 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-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104706976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).