1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine

C20H22BrNO2 — CID 66652851

IUPAC1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine
SMILESCOc1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22BrNO2/c1-23-18-7-8-19(21)20(13-18)24-15-17-9-11-22(12-10-17)14-16-5-3-2-4-6-16/h2-9,13H,10-12,14-15H2,1H3
InChIKeyCHNOTURFSDWQII-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.67
Rot. Bonds6

About 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine

1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine (PubChem CID 66652851) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine
PubChem CID66652851
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine
SMILESCOc1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22BrNO2/c1-23-18-7-8-19(21)20(13-18)24-15-17-9-11-22(12-10-17)14-16-5-3-2-4-6-16/h2-9,13H,10-12,14-15H2,1H3
InChIKeyCHNOTURFSDWQII-UHFFFAOYSA-N
XLogP4.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine
CID 177120343
1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine
CID 164933785
dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate
CID 169103687
1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole
CID 68554228
1-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridine
CID 67065996
(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methanamine
CID 10330491
1-benzyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]-3,6-dihydro-2H-pyridine
CID 1376754
1-benzyl-4-[2-(3-methoxyphenyl)ethenyl]-3,6-dihydro-2H-pyridine
CID 67583435
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol;ethane
CID 143581792
1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-N-methylpropan-2-amine
CID 117205735
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine (CID 66652851) is 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine is COc1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The InChIKey is CHNOTURFSDWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-23-18-7-8-19(21)20(13-18)24-15-17-9-11-22(12-10-17)14-16-5-3-2-4-6-16/h2-9,13H,10-12,14-15H2,1H3.
What are the key properties of 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine?
1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine has a molecular weight of 388.31 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 66652851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).