1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine

C12H18BNO2 — CID 123463708

IUPAC1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine
SMILESC#CC=C1B(OCC(C)(C)N)OCC1=CC
InChIInChI=1S/C12H18BNO2/c1-5-7-11-10(6-2)8-15-13(11)16-9-12(3,4)14/h1,6-7H,8-9,14H2,2-4H3
InChIKeyHGCHWJREFKCEGS-UHFFFAOYSA-N
MW219.09 g/mol
LogP1.30
Rot. Bonds3

About 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine

1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine (PubChem CID 123463708) has the molecular formula C12H18BNO2 and a molecular weight of 219.09 g/mol. Its IUPAC name is 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine
PubChem CID123463708
Molecular FormulaC12H18BNO2
Molecular Weight219.09 g/mol
Exact Mass219.14
IUPAC Name1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine
SMILESC#CC=C1B(OCC(C)(C)N)OCC1=CC
InChIInChI=1S/C12H18BNO2/c1-5-7-11-10(6-2)8-15-13(11)16-9-12(3,4)14/h1,6-7H,8-9,14H2,2-4H3
InChIKeyHGCHWJREFKCEGS-UHFFFAOYSA-N
XLogP1.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine?
The IUPAC name of 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine (CID 123463708) is 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine.
What is the SMILES notation for 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine?
The canonical SMILES for 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine is C#CC=C1B(OCC(C)(C)N)OCC1=CC.
What is the InChIKey of 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine?
The InChIKey is HGCHWJREFKCEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2/c1-5-7-11-10(6-2)8-15-13(11)16-9-12(3,4)14/h1,6-7H,8-9,14H2,2-4H3.
What are the key properties of 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine?
1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine has a molecular weight of 219.09 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine is sourced from PubChem (CID 123463708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).