2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine

C13H19BrN2 — CID 95804433

IUPAC2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine
SMILESCC(C)N1CCC[C@H](c2cccc(Br)n2)C1
InChIInChI=1S/C13H19BrN2/c1-10(2)16-8-4-5-11(9-16)12-6-3-7-13(14)15-12/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyBSQBPZQNXYQCLS-NSHDSACASA-N
MW283.21 g/mol
LogP3.43
Rot. Bonds2

About 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine

2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine (PubChem CID 95804433) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine.

Molecular Properties

Compound Name2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine
PubChem CID95804433
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine
SMILESCC(C)N1CCC[C@H](c2cccc(Br)n2)C1
InChIInChI=1S/C13H19BrN2/c1-10(2)16-8-4-5-11(9-16)12-6-3-7-13(14)15-12/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyBSQBPZQNXYQCLS-NSHDSACASA-N
XLogP3.43
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
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-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine?
The IUPAC name of 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine (CID 95804433) is 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine.
What is the SMILES notation for 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine?
The canonical SMILES for 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine is CC(C)N1CCC[C@H](c2cccc(Br)n2)C1.
What is the InChIKey of 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine?
The InChIKey is BSQBPZQNXYQCLS-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10(2)16-8-4-5-11(9-16)12-6-3-7-13(14)15-12/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine?
2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine has a molecular weight of 283.21 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3S)-1-propan-2-ylpiperidin-3-yl]pyridine is sourced from PubChem (CID 95804433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).