(4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline

C14H23N — CID 10822127

IUPAC(4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline
SMILESC=C(C)[C@H]1CCC[C@]2(C)CC(C)C=N[C@H]12
InChIInChI=1S/C14H23N/c1-10(2)12-6-5-7-14(4)8-11(3)9-15-13(12)14/h9,11-13H,1,5-8H2,2-4H3/t11?,12-,13-,14-/m1/s1
InChIKeyVROVQUMXTDUOMC-DGKWRVCWSA-N
MW205.34 g/mol
LogP3.85
Rot. Bonds1

About (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline

(4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline (PubChem CID 10822127) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline.

Molecular Properties

Compound Name(4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline
PubChem CID10822127
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name(4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline
SMILESC=C(C)[C@H]1CCC[C@]2(C)CC(C)C=N[C@H]12
InChIInChI=1S/C14H23N/c1-10(2)12-6-5-7-14(4)8-11(3)9-15-13(12)14/h9,11-13H,1,5-8H2,2-4H3/t11?,12-,13-,14-/m1/s1
InChIKeyVROVQUMXTDUOMC-DGKWRVCWSA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline?
The IUPAC name of (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline (CID 10822127) is (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline.
What is the SMILES notation for (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline?
The canonical SMILES for (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline is C=C(C)[C@H]1CCC[C@]2(C)CC(C)C=N[C@H]12.
What is the InChIKey of (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline?
The InChIKey is VROVQUMXTDUOMC-DGKWRVCWSA-N. The full InChI is InChI=1S/C14H23N/c1-10(2)12-6-5-7-14(4)8-11(3)9-15-13(12)14/h9,11-13H,1,5-8H2,2-4H3/t11?,12-,13-,14-/m1/s1.
What are the key properties of (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline?
(4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline has a molecular weight of 205.34 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-3,4a-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-quinoline is sourced from PubChem (CID 10822127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).