2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine

C16H18BrNO — CID 66453543

IUPAC2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine
SMILESCOc1cc(C(Br)Cc2ncccc2C)ccc1C
InChIInChI=1S/C16H18BrNO/c1-11-5-4-8-18-15(11)10-14(17)13-7-6-12(2)16(9-13)19-3/h4-9,14H,10H2,1-3H3
InChIKeyADQWHGDCIWBIQU-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.39
Rot. Bonds4

About 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine

2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine (PubChem CID 66453543) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine
PubChem CID66453543
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine
SMILESCOc1cc(C(Br)Cc2ncccc2C)ccc1C
InChIInChI=1S/C16H18BrNO/c1-11-5-4-8-18-15(11)10-14(17)13-7-6-12(2)16(9-13)19-3/h4-9,14H,10H2,1-3H3
InChIKeyADQWHGDCIWBIQU-UHFFFAOYSA-N
XLogP4.39
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.39
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

2-[2-bromo-2-(4-fluoro-3-methoxyphenyl)ethyl]-3-methylpyridine
CID 81284243
2-(2-bromo-2-naphthalen-2-ylethyl)-3-methylpyridine
CID 66453767
2-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]-3-methylpyridine
CID 66453117
2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine
CID 103222629
1-(3-bromo-4-methoxyphenyl)-2-(3-methyl-2-pyridinyl)ethanol
CID 66461101
2-[2-bromo-2-(2,6-difluoro-3-methylphenyl)ethyl]-3-methylpyridine
CID 82819201
1-(4-bromo-2-methoxyphenyl)-2-(3-methyl-2-pyridinyl)ethanamine
CID 115369502
2-[2-bromo-2-(2,4-difluorophenyl)ethyl]-3-methylpyridine
CID 66454197
2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-3-methylpyridine
CID 79755596
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
1-(3-bromo-4-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 63305921
2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine
CID 66453124

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine?
The IUPAC name of 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine (CID 66453543) is 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine.
What is the SMILES notation for 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine?
The canonical SMILES for 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine is COc1cc(C(Br)Cc2ncccc2C)ccc1C.
What is the InChIKey of 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine?
The InChIKey is ADQWHGDCIWBIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11-5-4-8-18-15(11)10-14(17)13-7-6-12(2)16(9-13)19-3/h4-9,14H,10H2,1-3H3.
What are the key properties of 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine?
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine has a molecular weight of 320.23 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine is sourced from PubChem (CID 66453543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).