1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline

C18H27ClN2 — CID 66800230

IUPAC1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC(C)(C)N1CCN(c2ccc(Cl)cc2)C2CCCCC21
InChIInChI=1S/C18H27ClN2/c1-18(2,3)21-13-12-20(15-10-8-14(19)9-11-15)16-6-4-5-7-17(16)21/h8-11,16-17H,4-7,12-13H2,1-3H3
InChIKeyOORWSALYLMLZAE-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.57
Rot. Bonds1

About 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline

1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 66800230) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

Compound Name1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
PubChem CID66800230
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC(C)(C)N1CCN(c2ccc(Cl)cc2)C2CCCCC21
InChIInChI=1S/C18H27ClN2/c1-18(2,3)21-13-12-20(15-10-8-14(19)9-11-15)16-6-4-5-7-17(16)21/h8-11,16-17H,4-7,12-13H2,1-3H3
InChIKeyOORWSALYLMLZAE-UHFFFAOYSA-N
XLogP4.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 66800230) is 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is CC(C)(C)N1CCN(c2ccc(Cl)cc2)C2CCCCC21.
What is the InChIKey of 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is OORWSALYLMLZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-18(2,3)21-13-12-20(15-10-8-14(19)9-11-15)16-6-4-5-7-17(16)21/h8-11,16-17H,4-7,12-13H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 306.88 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 66800230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).