3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine

C16H21NO2 — CID 62382842

IUPAC3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(COCC2CCOCC2)c1
InChIInChI=1S/C16H21NO2/c17-8-2-5-14-3-1-4-16(11-14)13-19-12-15-6-9-18-10-7-15/h1,3-4,11,15H,6-10,12-13,17H2
InChIKeyHBCMRDCQSOXWMW-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.94
Rot. Bonds4

About 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine

3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 62382842) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID62382842
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(COCC2CCOCC2)c1
InChIInChI=1S/C16H21NO2/c17-8-2-5-14-3-1-4-16(11-14)13-19-12-15-6-9-18-10-7-15/h1,3-4,11,15H,6-10,12-13,17H2
InChIKeyHBCMRDCQSOXWMW-UHFFFAOYSA-N
XLogP1.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.94
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-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine (CID 62382842) is 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(COCC2CCOCC2)c1.
What is the InChIKey of 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is HBCMRDCQSOXWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c17-8-2-5-14-3-1-4-16(11-14)13-19-12-15-6-9-18-10-7-15/h1,3-4,11,15H,6-10,12-13,17H2.
What are the key properties of 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine?
3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 259.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 62382842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).