5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine

C12H19BrN2S — CID 107085000

IUPAC5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
SMILESCCC(CSC)N(C)c1ccc(CBr)cn1
InChIInChI=1S/C12H19BrN2S/c1-4-11(9-16-3)15(2)12-6-5-10(7-13)8-14-12/h5-6,8,11H,4,7,9H2,1-3H3
InChIKeyAYQXSQVLSAIJNZ-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.55
Rot. Bonds6

About 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine

5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine (PubChem CID 107085000) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
PubChem CID107085000
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
SMILESCCC(CSC)N(C)c1ccc(CBr)cn1
InChIInChI=1S/C12H19BrN2S/c1-4-11(9-16-3)15(2)12-6-5-10(7-13)8-14-12/h5-6,8,11H,4,7,9H2,1-3H3
InChIKeyAYQXSQVLSAIJNZ-UHFFFAOYSA-N
XLogP3.55
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine?
The IUPAC name of 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine (CID 107085000) is 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine.
What is the SMILES notation for 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine?
The canonical SMILES for 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine is CCC(CSC)N(C)c1ccc(CBr)cn1.
What is the InChIKey of 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine?
The InChIKey is AYQXSQVLSAIJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-4-11(9-16-3)15(2)12-6-5-10(7-13)8-14-12/h5-6,8,11H,4,7,9H2,1-3H3.
What are the key properties of 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine?
5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine has a molecular weight of 303.27 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine is sourced from PubChem (CID 107085000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).