1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine

C18H36N2O — CID 62623903

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine
SMILESCCCNC(CCN1CCOC2CCCCC21)C(C)(C)C
InChIInChI=1S/C18H36N2O/c1-5-11-19-17(18(2,3)4)10-12-20-13-14-21-16-9-7-6-8-15(16)20/h15-17,19H,5-14H2,1-4H3
InChIKeyAIIYRTQKELXOSG-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.43
Rot. Bonds6

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine (PubChem CID 62623903) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine
PubChem CID62623903
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine
SMILESCCCNC(CCN1CCOC2CCCCC21)C(C)(C)C
InChIInChI=1S/C18H36N2O/c1-5-11-19-17(18(2,3)4)10-12-20-13-14-21-16-9-7-6-8-15(16)20/h15-17,19H,5-14H2,1-4H3
InChIKeyAIIYRTQKELXOSG-UHFFFAOYSA-N
XLogP3.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine (CID 62623903) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine is CCCNC(CCN1CCOC2CCCCC21)C(C)(C)C.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine?
The InChIKey is AIIYRTQKELXOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-5-11-19-17(18(2,3)4)10-12-20-13-14-21-16-9-7-6-8-15(16)20/h15-17,19H,5-14H2,1-4H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine has a molecular weight of 296.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine is sourced from PubChem (CID 62623903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).