2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine

C19H19BrN2S — CID 13200243

IUPAC2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1nc2ccc(Br)cc2cc1-c1ccccc1
InChIInChI=1S/C19H19BrN2S/c1-22(2)10-11-23-19-17(14-6-4-3-5-7-14)13-15-12-16(20)8-9-18(15)21-19/h3-9,12-13H,10-11H2,1-2H3
InChIKeySNWURFRULAXKKH-UHFFFAOYSA-N
MW387.35 g/mol
LogP5.32
Rot. Bonds5

About 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine

2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine (PubChem CID 13200243) has the molecular formula C19H19BrN2S and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine
PubChem CID13200243
Molecular FormulaC19H19BrN2S
Molecular Weight387.35 g/mol
Exact Mass386.05
IUPAC Name2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1nc2ccc(Br)cc2cc1-c1ccccc1
InChIInChI=1S/C19H19BrN2S/c1-22(2)10-11-23-19-17(14-6-4-3-5-7-14)13-15-12-16(20)8-9-18(15)21-19/h3-9,12-13H,10-11H2,1-2H3
InChIKeySNWURFRULAXKKH-UHFFFAOYSA-N
XLogP5.32
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine (CID 13200243) is 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine is CN(C)CCSc1nc2ccc(Br)cc2cc1-c1ccccc1.
What is the InChIKey of 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine?
The InChIKey is SNWURFRULAXKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2S/c1-22(2)10-11-23-19-17(14-6-4-3-5-7-14)13-15-12-16(20)8-9-18(15)21-19/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine?
2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine has a molecular weight of 387.35 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 13200243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).