4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane

C20H34N2O — CID 158399783

IUPAC4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane
SMILESC.CCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCNCC3
InChIInChI=1S/C19H30N2O.CH4/c1-5-19(3,4)13-21-10-11-22-17-12-15-6-8-20-9-7-16(15)14(2)18(17)21;/h12,20H,5-11,13H2,1-4H3;1H4
InChIKeyGXYQKWIISREZKP-UHFFFAOYSA-N
MW318.51 g/mol
LogP3.95
Rot. Bonds3

About 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane

4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane (PubChem CID 158399783) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane.

Molecular Properties

Compound Name4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane
PubChem CID158399783
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane
SMILESC.CCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCNCC3
InChIInChI=1S/C19H30N2O.CH4/c1-5-19(3,4)13-21-10-11-22-17-12-15-6-8-20-9-7-16(15)14(2)18(17)21;/h12,20H,5-11,13H2,1-4H3;1H4
InChIKeyGXYQKWIISREZKP-UHFFFAOYSA-N
XLogP3.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane?
The IUPAC name of 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane (CID 158399783) is 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane.
What is the SMILES notation for 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane?
The canonical SMILES for 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane is C.CCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCNCC3.
What is the InChIKey of 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane?
The InChIKey is GXYQKWIISREZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O.CH4/c1-5-19(3,4)13-21-10-11-22-17-12-15-6-8-20-9-7-16(15)14(2)18(17)21;/h12,20H,5-11,13H2,1-4H3;1H4.
What are the key properties of 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane?
4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane has a molecular weight of 318.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane is sourced from PubChem (CID 158399783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).