4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide

C18H28BrNO2 — CID 3079959

IUPAC4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide
SMILESBr.CCCOC1(c2ccccc2)CN(C)C2CCCCC2O1
InChIInChI=1S/C18H27NO2.BrH/c1-3-13-20-18(15-9-5-4-6-10-15)14-19(2)16-11-7-8-12-17(16)21-18;/h4-6,9-10,16-17H,3,7-8,11-14H2,1-2H3;1H
InChIKeyIPFLCZZBFMAXIA-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.12
Rot. Bonds4

About 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide

4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide (PubChem CID 3079959) has the molecular formula C18H28BrNO2 and a molecular weight of 370.33 g/mol. Its IUPAC name is 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide.

Molecular Properties

Compound Name4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide
PubChem CID3079959
Molecular FormulaC18H28BrNO2
Molecular Weight370.33 g/mol
Exact Mass369.13
IUPAC Name4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide
SMILESBr.CCCOC1(c2ccccc2)CN(C)C2CCCCC2O1
InChIInChI=1S/C18H27NO2.BrH/c1-3-13-20-18(15-9-5-4-6-10-15)14-19(2)16-11-7-8-12-17(16)21-18;/h4-6,9-10,16-17H,3,7-8,11-14H2,1-2H3;1H
InChIKeyIPFLCZZBFMAXIA-UHFFFAOYSA-N
XLogP4.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide?
The IUPAC name of 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide (CID 3079959) is 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide.
What is the SMILES notation for 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide?
The canonical SMILES for 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide is Br.CCCOC1(c2ccccc2)CN(C)C2CCCCC2O1.
What is the InChIKey of 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide?
The InChIKey is IPFLCZZBFMAXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.BrH/c1-3-13-20-18(15-9-5-4-6-10-15)14-19(2)16-11-7-8-12-17(16)21-18;/h4-6,9-10,16-17H,3,7-8,11-14H2,1-2H3;1H.
What are the key properties of 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide?
4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide has a molecular weight of 370.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-2-propoxy-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrobromide is sourced from PubChem (CID 3079959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).