5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine

C14H20BrClN2 — CID 78943847

IUPAC5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine
SMILESCC(C)CCN(c1ncc(Br)cc1CCl)C1CC1
InChIInChI=1S/C14H20BrClN2/c1-10(2)5-6-18(13-3-4-13)14-11(8-16)7-12(15)9-17-14/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyLRFUGBOTCBMRIY-UHFFFAOYSA-N
MW331.69 g/mol
LogP4.60
Rot. Bonds6

About 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine

5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine (PubChem CID 78943847) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine
PubChem CID78943847
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine
SMILESCC(C)CCN(c1ncc(Br)cc1CCl)C1CC1
InChIInChI=1S/C14H20BrClN2/c1-10(2)5-6-18(13-3-4-13)14-11(8-16)7-12(15)9-17-14/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyLRFUGBOTCBMRIY-UHFFFAOYSA-N
XLogP4.60
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 54.60
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-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine?
The IUPAC name of 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine (CID 78943847) is 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine is CC(C)CCN(c1ncc(Br)cc1CCl)C1CC1.
What is the InChIKey of 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine?
The InChIKey is LRFUGBOTCBMRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-10(2)5-6-18(13-3-4-13)14-11(8-16)7-12(15)9-17-14/h7,9-10,13H,3-6,8H2,1-2H3.
What are the key properties of 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine?
5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine has a molecular weight of 331.69 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine is sourced from PubChem (CID 78943847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).