1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol

C15H25NO — CID 22299166

IUPAC1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol
SMILESOC1(C#CCC2CCCCNC2)CCCCC1
InChIInChI=1S/C15H25NO/c17-15(9-3-1-4-10-15)11-6-8-14-7-2-5-12-16-13-14/h14,16-17H,1-5,7-10,12-13H2
InChIKeyXYTXUCZNWACBRI-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.46
Rot. Bonds1

About 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol

1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol (PubChem CID 22299166) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol
PubChem CID22299166
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol
SMILESOC1(C#CCC2CCCCNC2)CCCCC1
InChIInChI=1S/C15H25NO/c17-15(9-3-1-4-10-15)11-6-8-14-7-2-5-12-16-13-14/h14,16-17H,1-5,7-10,12-13H2
InChIKeyXYTXUCZNWACBRI-UHFFFAOYSA-N
XLogP2.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol?
The IUPAC name of 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol (CID 22299166) is 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol is OC1(C#CCC2CCCCNC2)CCCCC1.
What is the InChIKey of 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol?
The InChIKey is XYTXUCZNWACBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c17-15(9-3-1-4-10-15)11-6-8-14-7-2-5-12-16-13-14/h14,16-17H,1-5,7-10,12-13H2.
What are the key properties of 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol?
1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol has a molecular weight of 235.37 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-3-yl)prop-1-ynyl]cyclohexan-1-ol is sourced from PubChem (CID 22299166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).