2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol

C20H37NO — CID 68801292

IUPAC2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol
SMILESOC1(C2CCCCC2)CCCCCC1CN1CCCCCC1
InChIInChI=1S/C20H37NO/c22-20(18-11-5-3-6-12-18)14-8-4-7-13-19(20)17-21-15-9-1-2-10-16-21/h18-19,22H,1-17H2
InChIKeyBAXBJXUNDKBKOA-UHFFFAOYSA-N
MW307.52 g/mol
LogP4.75
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol

2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol (PubChem CID 68801292) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol
PubChem CID68801292
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol
SMILESOC1(C2CCCCC2)CCCCCC1CN1CCCCCC1
InChIInChI=1S/C20H37NO/c22-20(18-11-5-3-6-12-18)14-8-4-7-13-19(20)17-21-15-9-1-2-10-16-21/h18-19,22H,1-17H2
InChIKeyBAXBJXUNDKBKOA-UHFFFAOYSA-N
XLogP4.75
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol (CID 68801292) is 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol is OC1(C2CCCCC2)CCCCCC1CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol?
The InChIKey is BAXBJXUNDKBKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c22-20(18-11-5-3-6-12-18)14-8-4-7-13-19(20)17-21-15-9-1-2-10-16-21/h18-19,22H,1-17H2.
What are the key properties of 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol?
2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol has a molecular weight of 307.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-cyclohexylcycloheptan-1-ol is sourced from PubChem (CID 68801292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).