2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol

C21H27NO3 — CID 45488345

IUPAC2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol
SMILESCOc1ccc(OC)c(-c2ccc(O)c(CN3CCCCCC3)c2)c1
InChIInChI=1S/C21H27NO3/c1-24-18-8-10-21(25-2)19(14-18)16-7-9-20(23)17(13-16)15-22-11-5-3-4-6-12-22/h7-10,13-14,23H,3-6,11-12,15H2,1-2H3
InChIKeyUOAKFCWERMFJMZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.45
Rot. Bonds5

About 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol

2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol (PubChem CID 45488345) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol
PubChem CID45488345
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol
SMILESCOc1ccc(OC)c(-c2ccc(O)c(CN3CCCCCC3)c2)c1
InChIInChI=1S/C21H27NO3/c1-24-18-8-10-21(25-2)19(14-18)16-7-9-20(23)17(13-16)15-22-11-5-3-4-6-12-22/h7-10,13-14,23H,3-6,11-12,15H2,1-2H3
InChIKeyUOAKFCWERMFJMZ-UHFFFAOYSA-N
XLogP4.45
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol?
The IUPAC name of 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol (CID 45488345) is 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol is COc1ccc(OC)c(-c2ccc(O)c(CN3CCCCCC3)c2)c1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol?
The InChIKey is UOAKFCWERMFJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-24-18-8-10-21(25-2)19(14-18)16-7-9-20(23)17(13-16)15-22-11-5-3-4-6-12-22/h7-10,13-14,23H,3-6,11-12,15H2,1-2H3.
What are the key properties of 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol?
2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol has a molecular weight of 341.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol is sourced from PubChem (CID 45488345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).