4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

C12H22N2 — CID 130581238

IUPAC4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESC/C=C/CN1CCNC2CCCCC21
InChIInChI=1S/C12H22N2/c1-2-3-9-14-10-8-13-11-6-4-5-7-12(11)14/h2-3,11-13H,4-10H2,1H3/b3-2+
InChIKeyBIYSPJPQPZOBIX-NSCUHMNNSA-N
MW194.32 g/mol
LogP1.78
Rot. Bonds2

About 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 130581238) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID130581238
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESC/C=C/CN1CCNC2CCCCC21
InChIInChI=1S/C12H22N2/c1-2-3-9-14-10-8-13-11-6-4-5-7-12(11)14/h2-3,11-13H,4-10H2,1H3/b3-2+
InChIKeyBIYSPJPQPZOBIX-NSCUHMNNSA-N
XLogP1.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline with MolForge

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Related Compounds

1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine
CID 12416305
(1R,2R)-N~1~,N~2~-Dimethyl-N~1~-(prop-2-en-1-yl)cyclohexane-1,2-diamine
CID 12416306
N-methyl-N-[[(2S)-piperidin-2-yl]methyl]prop-2-en-1-amine
CID 22854132
trans-(1S,2S)-2-(2,5-dihydropyrrol-1-yl)-N-methylcyclohexan-1-amine
CID 54512846
N-methyl-1-(1-prop-2-enylpiperidin-2-yl)methanamine
CID 62384358
trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine
CID 70310438
trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine
CID 70591427
1-Cyclohexyl-1-prop-2-enylpiperazin-1-ium
CID 90156150
4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 123287389
trans-(1R,2R)-2-N-but-2-enyl-1-N-methylcyclohexane-1,2-diamine
CID 132099799
trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine
CID 139452466
(Z)-N-[[(2S)-1-methylpiperidin-2-yl]methyl]but-2-en-1-amine
CID 143024168

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 130581238) is 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is C/C=C/CN1CCNC2CCCCC21.
What is the InChIKey of 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is BIYSPJPQPZOBIX-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H22N2/c1-2-3-9-14-10-8-13-11-6-4-5-7-12(11)14/h2-3,11-13H,4-10H2,1H3/b3-2+.
What are the key properties of 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 194.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 130581238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).