(1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline

C15H20ClN — CID 23258696

IUPAC(1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
SMILESC[C@H]1CN(C)[C@@H]2CCc3ccccc3[C@H]2[C@@H]1Cl
InChIInChI=1S/C15H20ClN/c1-10-9-17(2)13-8-7-11-5-3-4-6-12(11)14(13)15(10)16/h3-6,10,13-15H,7-9H2,1-2H3/t10-,13+,14+,15+/m0/s1
InChIKeyOYYUCDVOXPOBPI-CJYSPXJISA-N
MW249.78 g/mol
LogP3.27
Rot. Bonds

About (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline

(1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline (PubChem CID 23258696) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline.

Molecular Properties

Compound Name(1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
PubChem CID23258696
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name(1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
SMILESC[C@H]1CN(C)[C@@H]2CCc3ccccc3[C@H]2[C@@H]1Cl
InChIInChI=1S/C15H20ClN/c1-10-9-17(2)13-8-7-11-5-3-4-6-12(11)14(13)15(10)16/h3-6,10,13-15H,7-9H2,1-2H3/t10-,13+,14+,15+/m0/s1
InChIKeyOYYUCDVOXPOBPI-CJYSPXJISA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The IUPAC name of (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline (CID 23258696) is (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline.
What is the SMILES notation for (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The canonical SMILES for (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline is C[C@H]1CN(C)[C@@H]2CCc3ccccc3[C@H]2[C@@H]1Cl.
What is the InChIKey of (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The InChIKey is OYYUCDVOXPOBPI-CJYSPXJISA-N. The full InChI is InChI=1S/C15H20ClN/c1-10-9-17(2)13-8-7-11-5-3-4-6-12(11)14(13)15(10)16/h3-6,10,13-15H,7-9H2,1-2H3/t10-,13+,14+,15+/m0/s1.
What are the key properties of (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
(1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline has a molecular weight of 249.78 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aR,10bR)-1-chloro-2,4-dimethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline is sourced from PubChem (CID 23258696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).