4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine

C19H31N3 — CID 144745554

IUPAC4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine
SMILESC1CCNC1.c1ccc(CN2CCNC3CCCCC32)cc1
InChIInChI=1S/C15H22N2.C4H9N/c1-2-6-13(7-3-1)12-17-11-10-16-14-8-4-5-9-15(14)17;1-2-4-5-3-1/h1-3,6-7,14-16H,4-5,8-12H2;5H,1-4H2
InChIKeyIUCLYHSOICSGKZ-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.77
Rot. Bonds2

About 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine

4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine (PubChem CID 144745554) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine.

Molecular Properties

Compound Name4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine
PubChem CID144745554
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine
SMILESC1CCNC1.c1ccc(CN2CCNC3CCCCC32)cc1
InChIInChI=1S/C15H22N2.C4H9N/c1-2-6-13(7-3-1)12-17-11-10-16-14-8-4-5-9-15(14)17;1-2-4-5-3-1/h1-3,6-7,14-16H,4-5,8-12H2;5H,1-4H2
InChIKeyIUCLYHSOICSGKZ-UHFFFAOYSA-N
XLogP2.77
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
CID 178143543
(4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
CID 121312890
(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143434
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
1-[(4-iodophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 65477853
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311
(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143551
1-(2-phenylethyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62273352
1-[(3-cyclopropylphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 79972574
(4aS,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124575094

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine?
The IUPAC name of 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine (CID 144745554) is 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine.
What is the SMILES notation for 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine?
The canonical SMILES for 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine is C1CCNC1.c1ccc(CN2CCNC3CCCCC32)cc1.
What is the InChIKey of 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine?
The InChIKey is IUCLYHSOICSGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2.C4H9N/c1-2-6-13(7-3-1)12-17-11-10-16-14-8-4-5-9-15(14)17;1-2-4-5-3-1/h1-3,6-7,14-16H,4-5,8-12H2;5H,1-4H2.
What are the key properties of 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine?
4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine has a molecular weight of 301.48 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine is sourced from PubChem (CID 144745554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).