(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

C14H19NO2 — CID 44553780

IUPAC(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SMILESCOc1cccc2c1C[C@@H]1OCCN(C)[C@H]1C2
InChIInChI=1S/C14H19NO2/c1-15-6-7-17-14-9-11-10(8-12(14)15)4-3-5-13(11)16-2/h3-5,12,14H,6-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyMTDPBXLUSFZBIG-JSGCOSHPSA-N
MW233.31 g/mol
LogP1.49
Rot. Bonds1

About (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine (PubChem CID 44553780) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine.

Molecular Properties

Compound Name(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
PubChem CID44553780
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SMILESCOc1cccc2c1C[C@@H]1OCCN(C)[C@H]1C2
InChIInChI=1S/C14H19NO2/c1-15-6-7-17-14-9-11-10(8-12(14)15)4-3-5-13(11)16-2/h3-5,12,14H,6-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyMTDPBXLUSFZBIG-JSGCOSHPSA-N
XLogP1.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The IUPAC name of (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine (CID 44553780) is (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine.
What is the SMILES notation for (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The canonical SMILES for (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine is COc1cccc2c1C[C@@H]1OCCN(C)[C@H]1C2.
What is the InChIKey of (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The InChIKey is MTDPBXLUSFZBIG-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15-6-7-17-14-9-11-10(8-12(14)15)4-3-5-13(11)16-2/h3-5,12,14H,6-9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine has a molecular weight of 233.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine is sourced from PubChem (CID 44553780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).