5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol

C11H21NO — CID 123963373

IUPAC5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol
SMILESOCCCCCN1CCC=CCC1
InChIInChI=1S/C11H21NO/c13-11-7-3-6-10-12-8-4-1-2-5-9-12/h1-2,13H,3-11H2
InChIKeyJRXMPYQLHNPQPX-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.80
Rot. Bonds5

About 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol

5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol (PubChem CID 123963373) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol
PubChem CID123963373
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol
SMILESOCCCCCN1CCC=CCC1
InChIInChI=1S/C11H21NO/c13-11-7-3-6-10-12-8-4-1-2-5-9-12/h1-2,13H,3-11H2
InChIKeyJRXMPYQLHNPQPX-UHFFFAOYSA-N
XLogP1.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol?
The IUPAC name of 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol (CID 123963373) is 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol.
What is the SMILES notation for 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol?
The canonical SMILES for 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol is OCCCCCN1CCC=CCC1.
What is the InChIKey of 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol?
The InChIKey is JRXMPYQLHNPQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c13-11-7-3-6-10-12-8-4-1-2-5-9-12/h1-2,13H,3-11H2.
What are the key properties of 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol?
5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol has a molecular weight of 183.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,6,7-tetrahydroazepin-1-yl)pentan-1-ol is sourced from PubChem (CID 123963373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).