2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine

C16H16BrNO — CID 66455523

IUPAC2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine
SMILESCc1ccc(CC(Br)c2ccc3c(c2)COC3)nc1
InChIInChI=1S/C16H16BrNO/c1-11-2-5-15(18-8-11)7-16(17)12-3-4-13-9-19-10-14(13)6-12/h2-6,8,16H,7,9-10H2,1H3
InChIKeyWAYSRCDDFGFIFM-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.10
Rot. Bonds3

About 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine

2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine (PubChem CID 66455523) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine
PubChem CID66455523
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine
SMILESCc1ccc(CC(Br)c2ccc3c(c2)COC3)nc1
InChIInChI=1S/C16H16BrNO/c1-11-2-5-15(18-8-11)7-16(17)12-3-4-13-9-19-10-14(13)6-12/h2-6,8,16H,7,9-10H2,1H3
InChIKeyWAYSRCDDFGFIFM-UHFFFAOYSA-N
XLogP4.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1'-[(3-pyridin-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561300
Pytamine
CID 3052768
Pyridine, 2-(alpha-(2-(dimethylamino)ethoxy)-alpha,3,4-trimethylbenzyl)-, hydrochloride
CID 3057338
3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 162640336
2-(3-Benzyloxypropyl)pyridine
CID 122632851
3-(1,3-Dihydro-2-benzofuran-1-yl)pyridine
CID 10631791
(3,5-Dibutyl-2-pyridin-2-ylphenyl)methanol
CID 12104499
2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine
CID 58946069
2-[2-(Methoxymethyl)phenyl]pyridine
CID 88382051
4-(Oxolan-2-yl)-2-phenylpyridine
CID 122366769
Rel-3-bromo-2-((((1s,4s)-4-phenylcyclohexyl)oxy)methyl)pyridine
CID 140802397
(3-Octyl-4-(pyridin-2-yl)phenyl)methanol
CID 170633593

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine?
The IUPAC name of 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine (CID 66455523) is 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine.
What is the SMILES notation for 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine?
The canonical SMILES for 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine is Cc1ccc(CC(Br)c2ccc3c(c2)COC3)nc1.
What is the InChIKey of 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine?
The InChIKey is WAYSRCDDFGFIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-11-2-5-15(18-8-11)7-16(17)12-3-4-13-9-19-10-14(13)6-12/h2-6,8,16H,7,9-10H2,1H3.
What are the key properties of 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine?
2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine has a molecular weight of 318.21 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine is sourced from PubChem (CID 66455523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).