N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine

C16H18BrClN2 — CID 63445634

IUPACN-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine
SMILESCC(C)N(Cc1ccccc1)c1ncc(Br)cc1CCl
InChIInChI=1S/C16H18BrClN2/c1-12(2)20(11-13-6-4-3-5-7-13)16-14(9-18)8-15(17)10-19-16/h3-8,10,12H,9,11H2,1-2H3
InChIKeyUIQAGHJHTISBKB-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.00
Rot. Bonds5

About N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine

N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine (PubChem CID 63445634) has the molecular formula C16H18BrClN2 and a molecular weight of 353.69 g/mol. Its IUPAC name is N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine
PubChem CID63445634
Molecular FormulaC16H18BrClN2
Molecular Weight353.69 g/mol
Exact Mass352.03
IUPAC NameN-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine
SMILESCC(C)N(Cc1ccccc1)c1ncc(Br)cc1CCl
InChIInChI=1S/C16H18BrClN2/c1-12(2)20(11-13-6-4-3-5-7-13)16-14(9-18)8-15(17)10-19-16/h3-8,10,12H,9,11H2,1-2H3
InChIKeyUIQAGHJHTISBKB-UHFFFAOYSA-N
XLogP5.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.69
LogP ≤ 55.00
H-Bond Donors ≤ 50
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 N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine?
The IUPAC name of N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine (CID 63445634) is N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine.
What is the SMILES notation for N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine?
The canonical SMILES for N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine is CC(C)N(Cc1ccccc1)c1ncc(Br)cc1CCl.
What is the InChIKey of N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine?
The InChIKey is UIQAGHJHTISBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2/c1-12(2)20(11-13-6-4-3-5-7-13)16-14(9-18)8-15(17)10-19-16/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine?
N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine has a molecular weight of 353.69 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-3-(chloromethyl)-N-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 63445634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).