(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C12H19N — CID 102727779

IUPAC(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC#CCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H19N/c1-2-9-13-10-5-7-11-6-3-4-8-12(11)13/h1,11-12H,3-10H2/t11-,12-/m1/s1
InChIKeyRFOJTBIOVDHMGR-VXGBXAGGSA-N
MW177.29 g/mol
LogP2.27
Rot. Bonds1

About (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727779) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727779
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC#CCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H19N/c1-2-9-13-10-5-7-11-6-3-4-8-12(11)13/h1,11-12H,3-10H2/t11-,12-/m1/s1
InChIKeyRFOJTBIOVDHMGR-VXGBXAGGSA-N
XLogP2.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

(1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane
CID 130991319
9-prop-2-ynyl-9-azabicyclo[6.2.0]decane
CID 130688640
1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 115872657
(2R)-2-methyl-1-prop-2-ynylpyrrolidine
CID 142046543
CID 147803814
CID 147803814
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-cyclopentylethanone
CID 104750870
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]piperidin-4-amine
CID 79328437
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopropanenitrile
CID 102727908
(2-cyclopropylpyrrolidin-1-yl)methanamine
CID 174481427
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-2-ol
CID 103934975
(2S)-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 34180665

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727779) is (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is C#CCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is RFOJTBIOVDHMGR-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H19N/c1-2-9-13-10-5-7-11-6-3-4-8-12(11)13/h1,11-12H,3-10H2/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 177.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).