2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine

C13H18BrClN2 — CID 112749920

IUPAC2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine
SMILESCC1CC(C)CC(Nc2cc(Cl)cnc2Br)C1
InChIInChI=1S/C13H18BrClN2/c1-8-3-9(2)5-11(4-8)17-12-6-10(15)7-16-13(12)14/h6-9,11,17H,3-5H2,1-2H3
InChIKeyDIZFCLAYQRDBSJ-UHFFFAOYSA-N
MW317.66 g/mol
LogP4.73
Rot. Bonds2

About 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine

2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine (PubChem CID 112749920) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine.

Molecular Properties

Compound Name2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine
PubChem CID112749920
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine
SMILESCC1CC(C)CC(Nc2cc(Cl)cnc2Br)C1
InChIInChI=1S/C13H18BrClN2/c1-8-3-9(2)5-11(4-8)17-12-6-10(15)7-16-13(12)14/h6-9,11,17H,3-5H2,1-2H3
InChIKeyDIZFCLAYQRDBSJ-UHFFFAOYSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine?
The IUPAC name of 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine (CID 112749920) is 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine.
What is the SMILES notation for 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine?
The canonical SMILES for 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine is CC1CC(C)CC(Nc2cc(Cl)cnc2Br)C1.
What is the InChIKey of 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine?
The InChIKey is DIZFCLAYQRDBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-8-3-9(2)5-11(4-8)17-12-6-10(15)7-16-13(12)14/h6-9,11,17H,3-5H2,1-2H3.
What are the key properties of 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine?
2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine has a molecular weight of 317.66 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-(3,5-dimethylcyclohexyl)pyridin-3-amine is sourced from PubChem (CID 112749920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).