2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

C14H18ClNO — CID 592503

IUPAC2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESClc1ccc(C2NCC3CCCCC3O2)cc1
InChIInChI=1S/C14H18ClNO/c15-12-7-5-10(6-8-12)14-16-9-11-3-1-2-4-13(11)17-14/h5-8,11,13-14,16H,1-4,9H2
InChIKeyZFOOKUKSLXPSFI-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.52
Rot. Bonds1

About 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 592503) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID592503
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESClc1ccc(C2NCC3CCCCC3O2)cc1
InChIInChI=1S/C14H18ClNO/c15-12-7-5-10(6-8-12)14-16-9-11-3-1-2-4-13(11)17-14/h5-8,11,13-14,16H,1-4,9H2
InChIKeyZFOOKUKSLXPSFI-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 592503) is 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is Clc1ccc(C2NCC3CCCCC3O2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is ZFOOKUKSLXPSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c15-12-7-5-10(6-8-12)14-16-9-11-3-1-2-4-13(11)17-14/h5-8,11,13-14,16H,1-4,9H2.
What are the key properties of 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 251.76 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 592503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).