(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium

C15H20NO+ — CID 134918458

IUPAC(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium
SMILESC[N+]1=C(c2ccccc2)O[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H20NO/c1-16-11-13-9-5-6-10-14(13)17-15(16)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/q+1/t13-,14-/m0/s1
InChIKeyOQEZDAKJUBSKOM-KBPBESRZSA-N
MW230.33 g/mol
LogP2.66
Rot. Bonds1

About (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium

(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium (PubChem CID 134918458) has the molecular formula C15H20NO+ and a molecular weight of 230.33 g/mol. Its IUPAC name is (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium
PubChem CID134918458
Molecular FormulaC15H20NO+
Molecular Weight230.33 g/mol
Exact Mass230.15
IUPAC Name(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium
SMILESC[N+]1=C(c2ccccc2)O[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H20NO/c1-16-11-13-9-5-6-10-14(13)17-15(16)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/q+1/t13-,14-/m0/s1
InChIKeyOQEZDAKJUBSKOM-KBPBESRZSA-N
XLogP2.66
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium?
The IUPAC name of (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium (CID 134918458) is (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium.
What is the SMILES notation for (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium?
The canonical SMILES for (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium is C[N+]1=C(c2ccccc2)O[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium?
The InChIKey is OQEZDAKJUBSKOM-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20NO/c1-16-11-13-9-5-6-10-14(13)17-15(16)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/q+1/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium?
(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium has a molecular weight of 230.33 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 134918458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).