4-cyclohexyl-1H-azepine

C12H17N — CID 89406123

IUPAC4-cyclohexyl-1H-azepine
SMILESC1=CNC=CC(C2CCCCC2)=C1
InChIInChI=1S/C12H17N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h4,7-11,13H,1-3,5-6H2
InChIKeyIHFTYZRQCMNFHI-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.12
Rot. Bonds1

About 4-cyclohexyl-1H-azepine

4-cyclohexyl-1H-azepine (PubChem CID 89406123) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 4-cyclohexyl-1H-azepine.

Molecular Properties

Compound Name4-cyclohexyl-1H-azepine
PubChem CID89406123
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name4-cyclohexyl-1H-azepine
SMILESC1=CNC=CC(C2CCCCC2)=C1
InChIInChI=1S/C12H17N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h4,7-11,13H,1-3,5-6H2
InChIKeyIHFTYZRQCMNFHI-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1H-azepine?
The IUPAC name of 4-cyclohexyl-1H-azepine (CID 89406123) is 4-cyclohexyl-1H-azepine.
What is the SMILES notation for 4-cyclohexyl-1H-azepine?
The canonical SMILES for 4-cyclohexyl-1H-azepine is C1=CNC=CC(C2CCCCC2)=C1.
What is the InChIKey of 4-cyclohexyl-1H-azepine?
The InChIKey is IHFTYZRQCMNFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h4,7-11,13H,1-3,5-6H2.
What are the key properties of 4-cyclohexyl-1H-azepine?
4-cyclohexyl-1H-azepine has a molecular weight of 175.28 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1H-azepine is sourced from PubChem (CID 89406123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).