1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide

C14H19BrN2O2 — CID 21126912

IUPAC1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide
SMILESBr.[H]/N=C1\OC(c2ccc(OC)cc2)C2CCCCN12
InChIInChI=1S/C14H18N2O2.BrH/c1-17-11-7-5-10(6-8-11)13-12-4-2-3-9-16(12)14(15)18-13;/h5-8,12-13,15H,2-4,9H2,1H3;1H/b15-14-;
InChIKeyZEYMPTIXTCDNDY-BGWNKZQTSA-N
MW327.22 g/mol
LogP3.13
Rot. Bonds2

About 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide

1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide (PubChem CID 21126912) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide
PubChem CID21126912
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide
SMILESBr.[H]/N=C1\OC(c2ccc(OC)cc2)C2CCCCN12
InChIInChI=1S/C14H18N2O2.BrH/c1-17-11-7-5-10(6-8-11)13-12-4-2-3-9-16(12)14(15)18-13;/h5-8,12-13,15H,2-4,9H2,1H3;1H/b15-14-;
InChIKeyZEYMPTIXTCDNDY-BGWNKZQTSA-N
XLogP3.13
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 139505468
4-(4-methoxyphenyl)-4,4a,5,6,7,8-hexahydro-1H-pyrido[1,2-c]pyrimidine
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CID 160663013
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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide?
The IUPAC name of 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide (CID 21126912) is 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide?
The canonical SMILES for 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide is Br.[H]/N=C1\OC(c2ccc(OC)cc2)C2CCCCN12.
What is the InChIKey of 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide?
The InChIKey is ZEYMPTIXTCDNDY-BGWNKZQTSA-N. The full InChI is InChI=1S/C14H18N2O2.BrH/c1-17-11-7-5-10(6-8-11)13-12-4-2-3-9-16(12)14(15)18-13;/h5-8,12-13,15H,2-4,9H2,1H3;1H/b15-14-;.
What are the key properties of 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide?
1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide has a molecular weight of 327.22 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide is sourced from PubChem (CID 21126912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).