[6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine

C17H15NO3 — CID 62341209

IUPAC[6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESNCc1cc2c(cc1OCC#Cc1ccccc1)OCO2
InChIInChI=1S/C17H15NO3/c18-11-14-9-16-17(21-12-20-16)10-15(14)19-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-10H,8,11-12,18H2
InChIKeyOKSMAPCOPPTDIL-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.30
Rot. Bonds3

About [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine

[6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine (PubChem CID 62341209) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine.

Molecular Properties

Compound Name[6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine
PubChem CID62341209
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name[6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESNCc1cc2c(cc1OCC#Cc1ccccc1)OCO2
InChIInChI=1S/C17H15NO3/c18-11-14-9-16-17(21-12-20-16)10-15(14)19-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-10H,8,11-12,18H2
InChIKeyOKSMAPCOPPTDIL-UHFFFAOYSA-N
XLogP2.30
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine?
The IUPAC name of [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine (CID 62341209) is [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine.
What is the SMILES notation for [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine?
The canonical SMILES for [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine is NCc1cc2c(cc1OCC#Cc1ccccc1)OCO2.
What is the InChIKey of [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine?
The InChIKey is OKSMAPCOPPTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c18-11-14-9-16-17(21-12-20-16)10-15(14)19-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-10H,8,11-12,18H2.
What are the key properties of [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine?
[6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine has a molecular weight of 281.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine is sourced from PubChem (CID 62341209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).