5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine

C13H18BrClN2 — CID 55199953

IUPAC5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine
SMILESCCCCN(c1ncc(Br)cc1CCl)C1CC1
InChIInChI=1S/C13H18BrClN2/c1-2-3-6-17(12-4-5-12)13-10(8-15)7-11(14)9-16-13/h7,9,12H,2-6,8H2,1H3
InChIKeyASMINVOGARAQRY-UHFFFAOYSA-N
MW317.66 g/mol
LogP4.35
Rot. Bonds6

About 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine

5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine (PubChem CID 55199953) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine
PubChem CID55199953
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine
SMILESCCCCN(c1ncc(Br)cc1CCl)C1CC1
InChIInChI=1S/C13H18BrClN2/c1-2-3-6-17(12-4-5-12)13-10(8-15)7-11(14)9-16-13/h7,9,12H,2-6,8H2,1H3
InChIKeyASMINVOGARAQRY-UHFFFAOYSA-N
XLogP4.35
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 54.35
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-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine?
The IUPAC name of 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine (CID 55199953) is 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine.
What is the SMILES notation for 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine?
The canonical SMILES for 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine is CCCCN(c1ncc(Br)cc1CCl)C1CC1.
What is the InChIKey of 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine?
The InChIKey is ASMINVOGARAQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-2-3-6-17(12-4-5-12)13-10(8-15)7-11(14)9-16-13/h7,9,12H,2-6,8H2,1H3.
What are the key properties of 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine?
5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine has a molecular weight of 317.66 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-3-(chloromethyl)-N-cyclopropylpyridin-2-amine is sourced from PubChem (CID 55199953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).