4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol

C15H24BrN3O — CID 77231001

IUPAC4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol
SMILESOCCCCNC1CCCN(c2cccc(Br)n2)CC1
InChIInChI=1S/C15H24BrN3O/c16-14-6-3-7-15(18-14)19-10-4-5-13(8-11-19)17-9-1-2-12-20/h3,6-7,13,17,20H,1-2,4-5,8-12H2
InChIKeySOPALEVVRTVJMG-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.57
Rot. Bonds6

About 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol

4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol (PubChem CID 77231001) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol
PubChem CID77231001
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol
SMILESOCCCCNC1CCCN(c2cccc(Br)n2)CC1
InChIInChI=1S/C15H24BrN3O/c16-14-6-3-7-15(18-14)19-10-4-5-13(8-11-19)17-9-1-2-12-20/h3,6-7,13,17,20H,1-2,4-5,8-12H2
InChIKeySOPALEVVRTVJMG-UHFFFAOYSA-N
XLogP2.57
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol (CID 77231001) is 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol is OCCCCNC1CCCN(c2cccc(Br)n2)CC1.
What is the InChIKey of 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol?
The InChIKey is SOPALEVVRTVJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c16-14-6-3-7-15(18-14)19-10-4-5-13(8-11-19)17-9-1-2-12-20/h3,6-7,13,17,20H,1-2,4-5,8-12H2.
What are the key properties of 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol?
4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol has a molecular weight of 342.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol is sourced from PubChem (CID 77231001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).