(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine

C9H12BrClN2O — CID 20607419

IUPAC(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine
SMILESCC[C@H](N)COc1cnc(Cl)c(Br)c1
InChIInChI=1S/C9H12BrClN2O/c1-2-6(12)5-14-7-3-8(10)9(11)13-4-7/h3-4,6H,2,5,12H2,1H3/t6-/m0/s1
InChIKeyCXEUBSNEAOCFSJ-LURJTMIESA-N
MW279.56 g/mol
LogP2.61
Rot. Bonds4

About (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine

(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine (PubChem CID 20607419) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine
PubChem CID20607419
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine
SMILESCC[C@H](N)COc1cnc(Cl)c(Br)c1
InChIInChI=1S/C9H12BrClN2O/c1-2-6(12)5-14-7-3-8(10)9(11)13-4-7/h3-4,6H,2,5,12H2,1H3/t6-/m0/s1
InChIKeyCXEUBSNEAOCFSJ-LURJTMIESA-N
XLogP2.61
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.61
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 (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine?
The IUPAC name of (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine (CID 20607419) is (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine.
What is the SMILES notation for (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine?
The canonical SMILES for (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine is CC[C@H](N)COc1cnc(Cl)c(Br)c1.
What is the InChIKey of (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine?
The InChIKey is CXEUBSNEAOCFSJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-2-6(12)5-14-7-3-8(10)9(11)13-4-7/h3-4,6H,2,5,12H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine?
(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine has a molecular weight of 279.56 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]butan-2-amine is sourced from PubChem (CID 20607419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).