4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide

C21H26BrNO — CID 155539028

IUPAC4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide
SMILESBr.CN1CC(c2ccc(-c3ccccc3)cc2)OC2CCCCC21
InChIInChI=1S/C21H25NO.BrH/c1-22-15-21(23-20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16;/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3;1H
InChIKeyJATYQSPJQLCZGR-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.25
Rot. Bonds2

About 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide

4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide (PubChem CID 155539028) has the molecular formula C21H26BrNO and a molecular weight of 388.35 g/mol. Its IUPAC name is 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide.

Molecular Properties

Compound Name4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide
PubChem CID155539028
Molecular FormulaC21H26BrNO
Molecular Weight388.35 g/mol
Exact Mass387.12
IUPAC Name4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide
SMILESBr.CN1CC(c2ccc(-c3ccccc3)cc2)OC2CCCCC21
InChIInChI=1S/C21H25NO.BrH/c1-22-15-21(23-20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16;/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3;1H
InChIKeyJATYQSPJQLCZGR-UHFFFAOYSA-N
XLogP5.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide?
The IUPAC name of 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide (CID 155539028) is 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide.
What is the SMILES notation for 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide?
The canonical SMILES for 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide is Br.CN1CC(c2ccc(-c3ccccc3)cc2)OC2CCCCC21.
What is the InChIKey of 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide?
The InChIKey is JATYQSPJQLCZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.BrH/c1-22-15-21(23-20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16;/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3;1H.
What are the key properties of 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide?
4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide has a molecular weight of 388.35 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide is sourced from PubChem (CID 155539028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).