3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine

C11H16BrClN2 — CID 106879063

IUPAC3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine
SMILESCc1ccnc(NC(C)(C)C(C)Cl)c1Br
InChIInChI=1S/C11H16BrClN2/c1-7-5-6-14-10(9(7)12)15-11(3,4)8(2)13/h5-6,8H,1-4H3,(H,14,15)
InChIKeyMLNHQUPHVQPQAT-UHFFFAOYSA-N
MW291.62 g/mol
LogP3.97
Rot. Bonds3

About 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine

3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine (PubChem CID 106879063) has the molecular formula C11H16BrClN2 and a molecular weight of 291.62 g/mol. Its IUPAC name is 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine
PubChem CID106879063
Molecular FormulaC11H16BrClN2
Molecular Weight291.62 g/mol
Exact Mass290.02
IUPAC Name3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine
SMILESCc1ccnc(NC(C)(C)C(C)Cl)c1Br
InChIInChI=1S/C11H16BrClN2/c1-7-5-6-14-10(9(7)12)15-11(3,4)8(2)13/h5-6,8H,1-4H3,(H,14,15)
InChIKeyMLNHQUPHVQPQAT-UHFFFAOYSA-N
XLogP3.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine?
The IUPAC name of 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine (CID 106879063) is 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine?
The canonical SMILES for 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine is Cc1ccnc(NC(C)(C)C(C)Cl)c1Br.
What is the InChIKey of 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine?
The InChIKey is MLNHQUPHVQPQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2/c1-7-5-6-14-10(9(7)12)15-11(3,4)8(2)13/h5-6,8H,1-4H3,(H,14,15).
What are the key properties of 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine?
3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine has a molecular weight of 291.62 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-chloro-2-methylbutan-2-yl)-4-methylpyridin-2-amine is sourced from PubChem (CID 106879063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).