3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol

C17H17NO2 — CID 63262710

IUPAC3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCc1cccnc1
InChIInChI=1S/C17H17NO2/c1-14-12-15(5-3-10-19)6-7-17(14)20-11-8-16-4-2-9-18-13-16/h2,4,6-7,9,12-13,19H,8,10-11H2,1H3
InChIKeyNBBUVWDHFARQRX-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.36
Rot. Bonds4

About 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol

3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 63262710) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol
PubChem CID63262710
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCc1cccnc1
InChIInChI=1S/C17H17NO2/c1-14-12-15(5-3-10-19)6-7-17(14)20-11-8-16-4-2-9-18-13-16/h2,4,6-7,9,12-13,19H,8,10-11H2,1H3
InChIKeyNBBUVWDHFARQRX-UHFFFAOYSA-N
XLogP2.36
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol (CID 63262710) is 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OCCc1cccnc1.
What is the InChIKey of 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is NBBUVWDHFARQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-14-12-15(5-3-10-19)6-7-17(14)20-11-8-16-4-2-9-18-13-16/h2,4,6-7,9,12-13,19H,8,10-11H2,1H3.
What are the key properties of 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol?
3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 267.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63262710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).