(3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine

C12H18BrN3O — CID 87733925

IUPAC(3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine
SMILESCCOc1cc(N2CCC[C@H](N)C2)cnc1Br
InChIInChI=1S/C12H18BrN3O/c1-2-17-11-6-10(7-15-12(11)13)16-5-3-4-9(14)8-16/h6-7,9H,2-5,8,14H2,1H3/t9-/m0/s1
InChIKeyWDYZHSVBNWUYNE-VIFPVBQESA-N
MW300.20 g/mol
LogP2.17
Rot. Bonds3

About (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine

(3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine (PubChem CID 87733925) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine
PubChem CID87733925
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name(3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine
SMILESCCOc1cc(N2CCC[C@H](N)C2)cnc1Br
InChIInChI=1S/C12H18BrN3O/c1-2-17-11-6-10(7-15-12(11)13)16-5-3-4-9(14)8-16/h6-7,9H,2-5,8,14H2,1H3/t9-/m0/s1
InChIKeyWDYZHSVBNWUYNE-VIFPVBQESA-N
XLogP2.17
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine?
The IUPAC name of (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine (CID 87733925) is (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine.
What is the SMILES notation for (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine?
The canonical SMILES for (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine is CCOc1cc(N2CCC[C@H](N)C2)cnc1Br.
What is the InChIKey of (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine?
The InChIKey is WDYZHSVBNWUYNE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-2-17-11-6-10(7-15-12(11)13)16-5-3-4-9(14)8-16/h6-7,9H,2-5,8,14H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine?
(3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine has a molecular weight of 300.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine is sourced from PubChem (CID 87733925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).