(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

C16H24N2 — CID 124675905

IUPAC(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESCc1ccc(N2CCN[C@H]3CCCC[C@@H]32)cc1C
InChIInChI=1S/C16H24N2/c1-12-7-8-14(11-13(12)2)18-10-9-17-15-5-3-4-6-16(15)18/h7-8,11,15-17H,3-6,9-10H2,1-2H3/t15-,16-/m0/s1
InChIKeyMNQCRRYZXVYRRX-HOTGVXAUSA-N
MW244.38 g/mol
LogP3.02
Rot. Bonds1

About (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 124675905) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID124675905
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESCc1ccc(N2CCN[C@H]3CCCC[C@@H]32)cc1C
InChIInChI=1S/C16H24N2/c1-12-7-8-14(11-13(12)2)18-10-9-17-15-5-3-4-6-16(15)18/h7-8,11,15-17H,3-6,9-10H2,1-2H3/t15-,16-/m0/s1
InChIKeyMNQCRRYZXVYRRX-HOTGVXAUSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline with MolForge

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Related Compounds

(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676021
(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675903
4-(2,5-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571301
(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675892
(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676069
(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676035
2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 81279502
4-(4-methoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571347
4-(4-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571307
(4aS,7aS)-4-(2,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676031
(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676056
(4aS,7aS)-4-(2,3-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676041

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 124675905) is (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is Cc1ccc(N2CCN[C@H]3CCCC[C@@H]32)cc1C.
What is the InChIKey of (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is MNQCRRYZXVYRRX-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-7-8-14(11-13(12)2)18-10-9-17-15-5-3-4-6-16(15)18/h7-8,11,15-17H,3-6,9-10H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 244.38 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 124675905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).