3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine

C16H21NO2 — CID 106203786

IUPAC3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCCOCCC2CC2)cc1
InChIInChI=1S/C16H21NO2/c17-10-1-2-14-5-7-16(8-6-14)19-13-12-18-11-9-15-3-4-15/h5-8,15H,3-4,9-13,17H2
InChIKeyNXPGZRNYKMXBFH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.19
Rot. Bonds7

About 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine

3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 106203786) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID106203786
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCCOCCC2CC2)cc1
InChIInChI=1S/C16H21NO2/c17-10-1-2-14-5-7-16(8-6-14)19-13-12-18-11-9-15-3-4-15/h5-8,15H,3-4,9-13,17H2
InChIKeyNXPGZRNYKMXBFH-UHFFFAOYSA-N
XLogP2.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.19
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-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine (CID 106203786) is 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine is NCC#Cc1ccc(OCCOCCC2CC2)cc1.
What is the InChIKey of 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is NXPGZRNYKMXBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c17-10-1-2-14-5-7-16(8-6-14)19-13-12-18-11-9-15-3-4-15/h5-8,15H,3-4,9-13,17H2.
What are the key properties of 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine?
3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 106203786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).