2-(azepan-1-ylmethyl)-6-ethoxyphenol

C15H23NO2 — CID 783579

IUPAC2-(azepan-1-ylmethyl)-6-ethoxyphenol
SMILESCCOc1cccc(CN2CCCCCC2)c1O
InChIInChI=1S/C15H23NO2/c1-2-18-14-9-7-8-13(15(14)17)12-16-10-5-3-4-6-11-16/h7-9,17H,2-6,10-12H2,1H3
InChIKeyYPHQXIYHVNVFDT-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.17
Rot. Bonds4

About 2-(azepan-1-ylmethyl)-6-ethoxyphenol

2-(azepan-1-ylmethyl)-6-ethoxyphenol (PubChem CID 783579) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-6-ethoxyphenol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-6-ethoxyphenol
PubChem CID783579
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-(azepan-1-ylmethyl)-6-ethoxyphenol
SMILESCCOc1cccc(CN2CCCCCC2)c1O
InChIInChI=1S/C15H23NO2/c1-2-18-14-9-7-8-13(15(14)17)12-16-10-5-3-4-6-11-16/h7-9,17H,2-6,10-12H2,1H3
InChIKeyYPHQXIYHVNVFDT-UHFFFAOYSA-N
XLogP3.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

CID 86131
CID 86131
CID 135932827
CID 135932827
CID 44450006
CID 44450006
CID 751003
CID 751003
CID 764455
CID 764455
CID 792516
CID 792516
CID 888687
CID 888687
CID 2491619
CID 2491619
CID 613018
CID 613018
CID 10381432
CID 10381432
CID 408379
CID 408379
CID 2945376
CID 2945376

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-6-ethoxyphenol?
The IUPAC name of 2-(azepan-1-ylmethyl)-6-ethoxyphenol (CID 783579) is 2-(azepan-1-ylmethyl)-6-ethoxyphenol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-6-ethoxyphenol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-6-ethoxyphenol is CCOc1cccc(CN2CCCCCC2)c1O.
What is the InChIKey of 2-(azepan-1-ylmethyl)-6-ethoxyphenol?
The InChIKey is YPHQXIYHVNVFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-18-14-9-7-8-13(15(14)17)12-16-10-5-3-4-6-11-16/h7-9,17H,2-6,10-12H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-6-ethoxyphenol?
2-(azepan-1-ylmethyl)-6-ethoxyphenol has a molecular weight of 249.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-6-ethoxyphenol is sourced from PubChem (CID 783579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).