(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide

C14H20BrNO — CID 3048033

IUPAC(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide
SMILESBr.CN1CC[C@@]2(C)c3ccccc3C[C@H]1[C@H]2O
InChIInChI=1S/C14H19NO.BrH/c1-14-7-8-15(2)12(13(14)16)9-10-5-3-4-6-11(10)14;/h3-6,12-13,16H,7-9H2,1-2H3;1H/t12-,13+,14-;/m0./s1
InChIKeyLUANJAZTQCWJOZ-VDTKTRGNSA-N
MW298.22 g/mol
LogP2.14
Rot. Bonds

About (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide

(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide (PubChem CID 3048033) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide.

Molecular Properties

Compound Name(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide
PubChem CID3048033
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide
SMILESBr.CN1CC[C@@]2(C)c3ccccc3C[C@H]1[C@H]2O
InChIInChI=1S/C14H19NO.BrH/c1-14-7-8-15(2)12(13(14)16)9-10-5-3-4-6-11(10)14;/h3-6,12-13,16H,7-9H2,1-2H3;1H/t12-,13+,14-;/m0./s1
InChIKeyLUANJAZTQCWJOZ-VDTKTRGNSA-N
XLogP2.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide?
The IUPAC name of (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide (CID 3048033) is (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide.
What is the SMILES notation for (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide?
The canonical SMILES for (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide is Br.CN1CC[C@@]2(C)c3ccccc3C[C@H]1[C@H]2O.
What is the InChIKey of (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide?
The InChIKey is LUANJAZTQCWJOZ-VDTKTRGNSA-N. The full InChI is InChI=1S/C14H19NO.BrH/c1-14-7-8-15(2)12(13(14)16)9-10-5-3-4-6-11(10)14;/h3-6,12-13,16H,7-9H2,1-2H3;1H/t12-,13+,14-;/m0./s1.
What are the key properties of (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide?
(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide has a molecular weight of 298.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-ol;hydrobromide is sourced from PubChem (CID 3048033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).