1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C14H23N — CID 115872657

IUPAC1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC#CCCCN1CCCC2CCCCC21
InChIInChI=1S/C14H23N/c1-2-3-6-11-15-12-7-9-13-8-4-5-10-14(13)15/h1,13-14H,3-12H2
InChIKeyJFNQCZGVSVMYQJ-UHFFFAOYSA-N
MW205.34 g/mol
LogP3.05
Rot. Bonds3

About 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 115872657) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID115872657
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC#CCCCN1CCCC2CCCCC21
InChIInChI=1S/C14H23N/c1-2-3-6-11-15-12-7-9-13-8-4-5-10-14(13)15/h1,13-14H,3-12H2
InChIKeyJFNQCZGVSVMYQJ-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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]pentane-1-thiol
CID 102729051
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
CID 102729068
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297
2-methyl-1-pent-4-ynylpiperidin-3-ol
CID 130877964
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propan-1-ol
CID 65319985
(4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727800
5-(2-cyclopentylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 55073555
1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749789
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574

Frequently Asked Questions

What is the IUPAC name of 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 115872657) is 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is C#CCCCN1CCCC2CCCCC21.
What is the InChIKey of 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is JFNQCZGVSVMYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-2-3-6-11-15-12-7-9-13-8-4-5-10-14(13)15/h1,13-14H,3-12H2.
What are the key properties of 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 205.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 115872657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).