(1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine

C12H15NO2 — CID 10632055

IUPAC(1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine
SMILESCNC1c2ccccc2[C@H]2OCC[C@@H]1O2
InChIInChI=1S/C12H15NO2/c1-13-11-8-4-2-3-5-9(8)12-14-7-6-10(11)15-12/h2-5,10-13H,6-7H2,1H3/t10-,11?,12-/m0/s1
InChIKeyQKHLIQVSBYLJRL-PRWSFJOGSA-N
MW205.26 g/mol
LogP1.76
Rot. Bonds1

About (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine

(1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine (PubChem CID 10632055) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine.

Molecular Properties

Compound Name(1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine
PubChem CID10632055
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine
SMILESCNC1c2ccccc2[C@H]2OCC[C@@H]1O2
InChIInChI=1S/C12H15NO2/c1-13-11-8-4-2-3-5-9(8)12-14-7-6-10(11)15-12/h2-5,10-13H,6-7H2,1H3/t10-,11?,12-/m0/s1
InChIKeyQKHLIQVSBYLJRL-PRWSFJOGSA-N
XLogP1.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine?
The IUPAC name of (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine (CID 10632055) is (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine.
What is the SMILES notation for (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine?
The canonical SMILES for (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine is CNC1c2ccccc2[C@H]2OCC[C@@H]1O2.
What is the InChIKey of (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine?
The InChIKey is QKHLIQVSBYLJRL-PRWSFJOGSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13-11-8-4-2-3-5-9(8)12-14-7-6-10(11)15-12/h2-5,10-13H,6-7H2,1H3/t10-,11?,12-/m0/s1.
What are the key properties of (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine?
(1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine has a molecular weight of 205.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-methyl-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-amine is sourced from PubChem (CID 10632055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).