5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine

C12H18BrClN2 — CID 62000746

IUPAC5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine
SMILESCCC(C)N(CC)c1ncc(Br)cc1CCl
InChIInChI=1S/C12H18BrClN2/c1-4-9(3)16(5-2)12-10(7-14)6-11(13)8-15-12/h6,8-9H,4-5,7H2,1-3H3
InChIKeyCGUSOGNMMZBIKB-UHFFFAOYSA-N
MW305.65 g/mol
LogP4.21
Rot. Bonds5

About 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine

5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine (PubChem CID 62000746) has the molecular formula C12H18BrClN2 and a molecular weight of 305.65 g/mol. Its IUPAC name is 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine
PubChem CID62000746
Molecular FormulaC12H18BrClN2
Molecular Weight305.65 g/mol
Exact Mass304.03
IUPAC Name5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine
SMILESCCC(C)N(CC)c1ncc(Br)cc1CCl
InChIInChI=1S/C12H18BrClN2/c1-4-9(3)16(5-2)12-10(7-14)6-11(13)8-15-12/h6,8-9H,4-5,7H2,1-3H3
InChIKeyCGUSOGNMMZBIKB-UHFFFAOYSA-N
XLogP4.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 54.21
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 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine?
The IUPAC name of 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine (CID 62000746) is 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine.
What is the SMILES notation for 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine?
The canonical SMILES for 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine is CCC(C)N(CC)c1ncc(Br)cc1CCl.
What is the InChIKey of 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine?
The InChIKey is CGUSOGNMMZBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2/c1-4-9(3)16(5-2)12-10(7-14)6-11(13)8-15-12/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine?
5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine has a molecular weight of 305.65 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine is sourced from PubChem (CID 62000746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).