2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol

C19H24NO+ — CID 7206941

IUPAC2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol
SMILESOc1ccc(-c2ccccc2)cc1C[NH+]1CCCCCC1
InChIInChI=1S/C19H23NO/c21-19-11-10-17(16-8-4-3-5-9-16)14-18(19)15-20-12-6-1-2-7-13-20/h3-5,8-11,14,21H,1-2,6-7,12-13,15H2/p+1
InChIKeyPYNTUDSNQFCTCG-UHFFFAOYSA-O
MW282.41 g/mol
LogP3.02
Rot. Bonds3

About 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol

2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol (PubChem CID 7206941) has the molecular formula C19H24NO+ and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol.

Molecular Properties

Compound Name2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol
PubChem CID7206941
Molecular FormulaC19H24NO+
Molecular Weight282.41 g/mol
Exact Mass282.19
IUPAC Name2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol
SMILESOc1ccc(-c2ccccc2)cc1C[NH+]1CCCCCC1
InChIInChI=1S/C19H23NO/c21-19-11-10-17(16-8-4-3-5-9-16)14-18(19)15-20-12-6-1-2-7-13-20/h3-5,8-11,14,21H,1-2,6-7,12-13,15H2/p+1
InChIKeyPYNTUDSNQFCTCG-UHFFFAOYSA-O
XLogP3.02
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-ium-1-ylmethyl)-4-phenylphenol?
The IUPAC name of 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol (CID 7206941) is 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol.
What is the SMILES notation for 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol?
The canonical SMILES for 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol is Oc1ccc(-c2ccccc2)cc1C[NH+]1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol?
The InChIKey is PYNTUDSNQFCTCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23NO/c21-19-11-10-17(16-8-4-3-5-9-16)14-18(19)15-20-12-6-1-2-7-13-20/h3-5,8-11,14,21H,1-2,6-7,12-13,15H2/p+1.
What are the key properties of 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol?
2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol has a molecular weight of 282.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol is sourced from PubChem (CID 7206941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).