4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol

C15H23NO3 — CID 792516

IUPAC4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCCCCC2)cc(OC)c1O
InChIInChI=1S/C15H23NO3/c1-18-13-9-12(10-14(19-2)15(13)17)11-16-7-5-3-4-6-8-16/h9-10,17H,3-8,11H2,1-2H3
InChIKeyGAYIDXLGESKJJC-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.79
Rot. Bonds4

About 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol

4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol (PubChem CID 792516) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol
PubChem CID792516
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCCCCC2)cc(OC)c1O
InChIInChI=1S/C15H23NO3/c1-18-13-9-12(10-14(19-2)15(13)17)11-16-7-5-3-4-6-8-16/h9-10,17H,3-8,11H2,1-2H3
InChIKeyGAYIDXLGESKJJC-UHFFFAOYSA-N
XLogP2.79
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol?
The IUPAC name of 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol (CID 792516) is 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol is COc1cc(CN2CCCCCC2)cc(OC)c1O.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol?
The InChIKey is GAYIDXLGESKJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-18-13-9-12(10-14(19-2)15(13)17)11-16-7-5-3-4-6-8-16/h9-10,17H,3-8,11H2,1-2H3.
What are the key properties of 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol?
4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol has a molecular weight of 265.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2,6-dimethoxyphenol is sourced from PubChem (CID 792516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).