(3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline

C11H19N — CID 71400802

IUPAC(3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline
SMILESC[C@@H]1CN=C2CCCC[C@@]2(C)C1
InChIInChI=1S/C11H19N/c1-9-7-11(2)6-4-3-5-10(11)12-8-9/h9H,3-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyOVRFABQOXVAYPO-ONGXEEELSA-N
MW165.28 g/mol
LogP3.05
Rot. Bonds

About (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline

(3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline (PubChem CID 71400802) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline.

Molecular Properties

Compound Name(3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline
PubChem CID71400802
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline
SMILESC[C@@H]1CN=C2CCCC[C@@]2(C)C1
InChIInChI=1S/C11H19N/c1-9-7-11(2)6-4-3-5-10(11)12-8-9/h9H,3-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyOVRFABQOXVAYPO-ONGXEEELSA-N
XLogP3.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline?
The IUPAC name of (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline (CID 71400802) is (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline.
What is the SMILES notation for (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline?
The canonical SMILES for (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline is C[C@@H]1CN=C2CCCC[C@@]2(C)C1.
What is the InChIKey of (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline?
The InChIKey is OVRFABQOXVAYPO-ONGXEEELSA-N. The full InChI is InChI=1S/C11H19N/c1-9-7-11(2)6-4-3-5-10(11)12-8-9/h9H,3-8H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline?
(3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline has a molecular weight of 165.28 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS)-3,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-quinoline is sourced from PubChem (CID 71400802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).