1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine

C21H24BrNO — CID 177120343

IUPAC1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine
SMILESCc1ccc(OCC2=CCN(Cc3ccccc3)CC2)c(Br)c1C
InChIInChI=1S/C21H24BrNO/c1-16-8-9-20(21(22)17(16)2)24-15-19-10-12-23(13-11-19)14-18-6-4-3-5-7-18/h3-10H,11-15H2,1-2H3
InChIKeyYZZTUTUXXUYJMU-UHFFFAOYSA-N
MW386.33 g/mol
LogP5.28
Rot. Bonds5

About 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine

1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine (PubChem CID 177120343) has the molecular formula C21H24BrNO and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine
PubChem CID177120343
Molecular FormulaC21H24BrNO
Molecular Weight386.33 g/mol
Exact Mass385.10
IUPAC Name1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine
SMILESCc1ccc(OCC2=CCN(Cc3ccccc3)CC2)c(Br)c1C
InChIInChI=1S/C21H24BrNO/c1-16-8-9-20(21(22)17(16)2)24-15-19-10-12-23(13-11-19)14-18-6-4-3-5-7-18/h3-10H,11-15H2,1-2H3
InChIKeyYZZTUTUXXUYJMU-UHFFFAOYSA-N
XLogP5.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine (CID 177120343) is 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine is Cc1ccc(OCC2=CCN(Cc3ccccc3)CC2)c(Br)c1C.
What is the InChIKey of 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The InChIKey is YZZTUTUXXUYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO/c1-16-8-9-20(21(22)17(16)2)24-15-19-10-12-23(13-11-19)14-18-6-4-3-5-7-18/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine?
1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine has a molecular weight of 386.33 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 177120343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).