(4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine

C10H20N2O — CID 96997825

IUPAC(4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine
SMILESCN(C)[C@@H]1CC[C@@H]2NCCO[C@@H]2C1
InChIInChI=1S/C10H20N2O/c1-12(2)8-3-4-9-10(7-8)13-6-5-11-9/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyRGHFJEXYVWRXCY-KXUCPTDWSA-N
MW184.28 g/mol
LogP0.46
Rot. Bonds1

About (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine

(4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine (PubChem CID 96997825) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine
PubChem CID96997825
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name(4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine
SMILESCN(C)[C@@H]1CC[C@@H]2NCCO[C@@H]2C1
InChIInChI=1S/C10H20N2O/c1-12(2)8-3-4-9-10(7-8)13-6-5-11-9/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyRGHFJEXYVWRXCY-KXUCPTDWSA-N
XLogP0.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine?
The IUPAC name of (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine (CID 96997825) is (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine.
What is the SMILES notation for (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine?
The canonical SMILES for (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine is CN(C)[C@@H]1CC[C@@H]2NCCO[C@@H]2C1.
What is the InChIKey of (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine?
The InChIKey is RGHFJEXYVWRXCY-KXUCPTDWSA-N. The full InChI is InChI=1S/C10H20N2O/c1-12(2)8-3-4-9-10(7-8)13-6-5-11-9/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine?
(4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine has a molecular weight of 184.28 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine is sourced from PubChem (CID 96997825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).