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

C12H16BNO3 — CID 175044938

IUPACN,5,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
SMILESCNC1OB2OC(C)COc3ccc(C)c1c32
InChIInChI=1S/C12H16BNO3/c1-7-4-5-9-11-10(7)12(14-3)17-13(11)16-8(2)6-15-9/h4-5,8,12,14H,6H2,1-3H3
InChIKeyDYYFKQAMEKVWMI-UHFFFAOYSA-N
MW233.08 g/mol
LogP0.74
Rot. Bonds1

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

N,5,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine (PubChem CID 175044938) has the molecular formula C12H16BNO3 and a molecular weight of 233.08 g/mol. Its IUPAC name is N,5,11-trimethyl-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-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
PubChem CID175044938
Molecular FormulaC12H16BNO3
Molecular Weight233.08 g/mol
Exact Mass233.12
IUPAC NameN,5,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
SMILESCNC1OB2OC(C)COc3ccc(C)c1c32
InChIInChI=1S/C12H16BNO3/c1-7-4-5-9-11-10(7)12(14-3)17-13(11)16-8(2)6-15-9/h4-5,8,12,14H,6H2,1-3H3
InChIKeyDYYFKQAMEKVWMI-UHFFFAOYSA-N
XLogP0.74
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,5,11-trimethyl-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-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine (CID 175044938) is N,5,11-trimethyl-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-trimethyl-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-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine is CNC1OB2OC(C)COc3ccc(C)c1c32.
What is the InChIKey of N,5,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine?
The InChIKey is DYYFKQAMEKVWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO3/c1-7-4-5-9-11-10(7)12(14-3)17-13(11)16-8(2)6-15-9/h4-5,8,12,14H,6H2,1-3H3.
What are the key properties of N,5,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine?
N,5,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine has a molecular weight of 233.08 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine is sourced from PubChem (CID 175044938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).