N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine

C13H18BNO3 — CID 175042575

IUPACN,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
SMILESCNC1OB2OC(C)(C)COc3ccc(C)c1c32
InChIInChI=1S/C13H18BNO3/c1-8-5-6-9-11-10(8)12(15-4)17-14(11)18-13(2,3)7-16-9/h5-6,12,15H,7H2,1-4H3
InChIKeyNNTQDZHWFFEZST-UHFFFAOYSA-N
MW247.10 g/mol
LogP1.13
Rot. Bonds1

About N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine

N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine (PubChem CID 175042575) has the molecular formula C13H18BNO3 and a molecular weight of 247.10 g/mol. Its IUPAC name is N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine.

Molecular Properties

Compound NameN,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
PubChem CID175042575
Molecular FormulaC13H18BNO3
Molecular Weight247.10 g/mol
Exact Mass247.14
IUPAC NameN,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
SMILESCNC1OB2OC(C)(C)COc3ccc(C)c1c32
InChIInChI=1S/C13H18BNO3/c1-8-5-6-9-11-10(8)12(15-4)17-14(11)18-13(2,3)7-16-9/h5-6,12,15H,7H2,1-4H3
InChIKeyNNTQDZHWFFEZST-UHFFFAOYSA-N
XLogP1.13
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine?
The IUPAC name of N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine (CID 175042575) is N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine.
What is the SMILES notation for N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine?
The canonical SMILES for N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine is CNC1OB2OC(C)(C)COc3ccc(C)c1c32.
What is the InChIKey of N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine?
The InChIKey is NNTQDZHWFFEZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO3/c1-8-5-6-9-11-10(8)12(15-4)17-14(11)18-13(2,3)7-16-9/h5-6,12,15H,7H2,1-4H3.
What are the key properties of N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine?
N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine has a molecular weight of 247.10 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine is sourced from PubChem (CID 175042575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).