1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C13H22ClN — CID 77051233

IUPAC1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClCC=CCN1CCCC2CCCCC21
InChIInChI=1S/C13H22ClN/c14-9-3-4-10-15-11-5-7-12-6-1-2-8-13(12)15/h3-4,12-13H,1-2,5-11H2
InChIKeyZIVICSPMYLTLEK-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.44
Rot. Bonds3

About 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 77051233) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID77051233
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClCC=CCN1CCCC2CCCCC21
InChIInChI=1S/C13H22ClN/c14-9-3-4-10-15-11-5-7-12-6-1-2-8-13(12)15/h3-4,12-13H,1-2,5-11H2
InChIKeyZIVICSPMYLTLEK-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine
CID 77110447
(E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine
CID 131245397
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde
CID 82749846
1-(3-phenylprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 71379396
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727779
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyrrolidin-3-ol
CID 102726846
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chloropropan-2-ol
CID 112561733
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,3,3-trimethylbutan-2-amine
CID 102726837
2-cyclopentyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolidine
CID 102819466
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 77051233) is 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is ClCC=CCN1CCCC2CCCCC21.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is ZIVICSPMYLTLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN/c14-9-3-4-10-15-11-5-7-12-6-1-2-8-13(12)15/h3-4,12-13H,1-2,5-11H2.
What are the key properties of 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 227.78 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 77051233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).