2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol

C23H26N2O — CID 135971344

IUPAC2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol
SMILESCc1cc(-c2ccc(O)c(CN3CCCCCC3)c2)c2ccccc2n1
InChIInChI=1S/C23H26N2O/c1-17-14-21(20-8-4-5-9-22(20)24-17)18-10-11-23(26)19(15-18)16-25-12-6-2-3-7-13-25/h4-5,8-11,14-15,26H,2-3,6-7,12-13,16H2,1H3
InChIKeyZDXATJPGBRNAPI-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.29
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol

2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol (PubChem CID 135971344) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol
PubChem CID135971344
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol
SMILESCc1cc(-c2ccc(O)c(CN3CCCCCC3)c2)c2ccccc2n1
InChIInChI=1S/C23H26N2O/c1-17-14-21(20-8-4-5-9-22(20)24-17)18-10-11-23(26)19(15-18)16-25-12-6-2-3-7-13-25/h4-5,8-11,14-15,26H,2-3,6-7,12-13,16H2,1H3
InChIKeyZDXATJPGBRNAPI-UHFFFAOYSA-N
XLogP5.29
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol?
The IUPAC name of 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol (CID 135971344) is 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol is Cc1cc(-c2ccc(O)c(CN3CCCCCC3)c2)c2ccccc2n1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol?
The InChIKey is ZDXATJPGBRNAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-17-14-21(20-8-4-5-9-22(20)24-17)18-10-11-23(26)19(15-18)16-25-12-6-2-3-7-13-25/h4-5,8-11,14-15,26H,2-3,6-7,12-13,16H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol?
2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol has a molecular weight of 346.47 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol is sourced from PubChem (CID 135971344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).