6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine

C12H16BrClN2O — CID 87246735

IUPAC6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine
SMILESClc1ccc(NCCC2CCOCC2)nc1Br
InChIInChI=1S/C12H16BrClN2O/c13-12-10(14)1-2-11(16-12)15-6-3-9-4-7-17-8-5-9/h1-2,9H,3-8H2,(H,15,16)
InChIKeyJQPFNFQKEGEZEG-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.73
Rot. Bonds4

About 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine

6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine (PubChem CID 87246735) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine
PubChem CID87246735
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine
SMILESClc1ccc(NCCC2CCOCC2)nc1Br
InChIInChI=1S/C12H16BrClN2O/c13-12-10(14)1-2-11(16-12)15-6-3-9-4-7-17-8-5-9/h1-2,9H,3-8H2,(H,15,16)
InChIKeyJQPFNFQKEGEZEG-UHFFFAOYSA-N
XLogP3.73
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine?
The IUPAC name of 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine (CID 87246735) is 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine is Clc1ccc(NCCC2CCOCC2)nc1Br.
What is the InChIKey of 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine?
The InChIKey is JQPFNFQKEGEZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c13-12-10(14)1-2-11(16-12)15-6-3-9-4-7-17-8-5-9/h1-2,9H,3-8H2,(H,15,16).
What are the key properties of 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine?
6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine has a molecular weight of 319.63 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-chloro-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 87246735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).