(2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline

C17H18BrNO — CID 118086217

IUPAC(2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline
SMILESC[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C
InChIInChI=1S/C17H18BrNO/c1-12-8-9-14-16(19(12)2)11-10-15(18)17(14)20-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyLCFGTWHBMNIQFD-LBPRGKRZSA-N
MW332.24 g/mol
LogP5.01
Rot. Bonds2

About (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline

(2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline (PubChem CID 118086217) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name(2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline
PubChem CID118086217
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name(2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline
SMILESC[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C
InChIInChI=1S/C17H18BrNO/c1-12-8-9-14-16(19(12)2)11-10-15(18)17(14)20-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyLCFGTWHBMNIQFD-LBPRGKRZSA-N
XLogP5.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.24
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline?
The IUPAC name of (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline (CID 118086217) is (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline.
What is the SMILES notation for (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline?
The canonical SMILES for (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline is C[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C.
What is the InChIKey of (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline?
The InChIKey is LCFGTWHBMNIQFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-12-8-9-14-16(19(12)2)11-10-15(18)17(14)20-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline?
(2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline has a molecular weight of 332.24 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 118086217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).