(4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine

C14H19NO2 — CID 10776012

IUPAC(4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
SMILESCOc1ccc2c3c1C[C@H](N(C)C)C[C@@H]3CO2
InChIInChI=1S/C14H19NO2/c1-15(2)10-6-9-8-17-13-5-4-12(16-3)11(7-10)14(9)13/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyNRQKPYBPFDFAAT-NXEZZACHSA-N
MW233.31 g/mol
LogP2.05
Rot. Bonds2

About (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine

(4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine (PubChem CID 10776012) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine.

Molecular Properties

Compound Name(4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
PubChem CID10776012
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
SMILESCOc1ccc2c3c1C[C@H](N(C)C)C[C@@H]3CO2
InChIInChI=1S/C14H19NO2/c1-15(2)10-6-9-8-17-13-5-4-12(16-3)11(7-10)14(9)13/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyNRQKPYBPFDFAAT-NXEZZACHSA-N
XLogP2.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The IUPAC name of (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine (CID 10776012) is (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine.
What is the SMILES notation for (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The canonical SMILES for (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine is COc1ccc2c3c1C[C@H](N(C)C)C[C@@H]3CO2.
What is the InChIKey of (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The InChIKey is NRQKPYBPFDFAAT-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15(2)10-6-9-8-17-13-5-4-12(16-3)11(7-10)14(9)13/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
(4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine has a molecular weight of 233.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine is sourced from PubChem (CID 10776012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).