6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine

C12H13BrN2S — CID 133391748

IUPAC6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine
SMILESCSCCNc1ccc2cc(Br)ccc2n1
InChIInChI=1S/C12H13BrN2S/c1-16-7-6-14-12-5-2-9-8-10(13)3-4-11(9)15-12/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyMKMDDJFETVISCY-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.77
Rot. Bonds4

About 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine

6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine (PubChem CID 133391748) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine
PubChem CID133391748
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine
SMILESCSCCNc1ccc2cc(Br)ccc2n1
InChIInChI=1S/C12H13BrN2S/c1-16-7-6-14-12-5-2-9-8-10(13)3-4-11(9)15-12/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyMKMDDJFETVISCY-UHFFFAOYSA-N
XLogP3.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine?
The IUPAC name of 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine (CID 133391748) is 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine.
What is the SMILES notation for 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine?
The canonical SMILES for 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine is CSCCNc1ccc2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine?
The InChIKey is MKMDDJFETVISCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-16-7-6-14-12-5-2-9-8-10(13)3-4-11(9)15-12/h2-5,8H,6-7H2,1H3,(H,14,15).
What are the key properties of 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine?
6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine has a molecular weight of 297.22 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine is sourced from PubChem (CID 133391748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).