2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline

C16H15NO — CID 18738935

IUPAC2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
SMILESCOc1ccc(C#Cc2ccc(C)cc2N)cc1
InChIInChI=1S/C16H15NO/c1-12-3-7-14(16(17)11-12)8-4-13-5-9-15(18-2)10-6-13/h3,5-7,9-11H,17H2,1-2H3
InChIKeyOTIIMODMCZODPQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.99
Rot. Bonds1

About 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline

2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline (PubChem CID 18738935) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
PubChem CID18738935
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
SMILESCOc1ccc(C#Cc2ccc(C)cc2N)cc1
InChIInChI=1S/C16H15NO/c1-12-3-7-14(16(17)11-12)8-4-13-5-9-15(18-2)10-6-13/h3,5-7,9-11H,17H2,1-2H3
InChIKeyOTIIMODMCZODPQ-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline (CID 18738935) is 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline is COc1ccc(C#Cc2ccc(C)cc2N)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline?
The InChIKey is OTIIMODMCZODPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-12-3-7-14(16(17)11-12)8-4-13-5-9-15(18-2)10-6-13/h3,5-7,9-11H,17H2,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline?
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline has a molecular weight of 237.30 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline is sourced from PubChem (CID 18738935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).