3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine

C14H19NO2 — CID 63214723

IUPAC3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
SMILESCCOCCOc1ccc(C#CCN)cc1C
InChIInChI=1S/C14H19NO2/c1-3-16-9-10-17-14-7-6-13(5-4-8-15)11-12(14)2/h6-7,11H,3,8-10,15H2,1-2H3
InChIKeyGJSAVXBOAQCRHD-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.72
Rot. Bonds5

About 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine

3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine (PubChem CID 63214723) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
PubChem CID63214723
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
SMILESCCOCCOc1ccc(C#CCN)cc1C
InChIInChI=1S/C14H19NO2/c1-3-16-9-10-17-14-7-6-13(5-4-8-15)11-12(14)2/h6-7,11H,3,8-10,15H2,1-2H3
InChIKeyGJSAVXBOAQCRHD-UHFFFAOYSA-N
XLogP1.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine (CID 63214723) is 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine is CCOCCOc1ccc(C#CCN)cc1C.
What is the InChIKey of 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine?
The InChIKey is GJSAVXBOAQCRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-16-9-10-17-14-7-6-13(5-4-8-15)11-12(14)2/h6-7,11H,3,8-10,15H2,1-2H3.
What are the key properties of 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine?
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine has a molecular weight of 233.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63214723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).