1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol

C12H16BNO4 — CID 71616883

IUPAC1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol
SMILESCC(O)C1COc2cccc3c2B(OC3CN)O1
InChIInChI=1S/C12H16BNO4/c1-7(15)11-6-16-9-4-2-3-8-10(5-14)17-13(18-11)12(8)9/h2-4,7,10-11,15H,5-6,14H2,1H3
InChIKeyYDQVEMYLBUXUAH-UHFFFAOYSA-N
MW249.07 g/mol
LogP-0.43
Rot. Bonds2

About 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol

1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol (PubChem CID 71616883) has the molecular formula C12H16BNO4 and a molecular weight of 249.07 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol
PubChem CID71616883
Molecular FormulaC12H16BNO4
Molecular Weight249.07 g/mol
Exact Mass249.12
IUPAC Name1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol
SMILESCC(O)C1COc2cccc3c2B(OC3CN)O1
InChIInChI=1S/C12H16BNO4/c1-7(15)11-6-16-9-4-2-3-8-10(5-14)17-13(18-11)12(8)9/h2-4,7,10-11,15H,5-6,14H2,1H3
InChIKeyYDQVEMYLBUXUAH-UHFFFAOYSA-N
XLogP-0.43
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol?
The IUPAC name of 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol (CID 71616883) is 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol.
What is the SMILES notation for 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol?
The canonical SMILES for 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol is CC(O)C1COc2cccc3c2B(OC3CN)O1.
What is the InChIKey of 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol?
The InChIKey is YDQVEMYLBUXUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO4/c1-7(15)11-6-16-9-4-2-3-8-10(5-14)17-13(18-11)12(8)9/h2-4,7,10-11,15H,5-6,14H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol?
1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol has a molecular weight of 249.07 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]ethanol is sourced from PubChem (CID 71616883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).