2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine

C18H22BrNO — CID 104846487

IUPAC2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine
SMILESCOc1c(C)cnc(CC(C)C(Br)c2ccccc2)c1C
InChIInChI=1S/C18H22BrNO/c1-12(17(19)15-8-6-5-7-9-15)10-16-14(3)18(21-4)13(2)11-20-16/h5-9,11-12,17H,10H2,1-4H3
InChIKeyWGQRZQQDOKWGAI-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.02
Rot. Bonds5

About 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine

2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine (PubChem CID 104846487) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine.

Molecular Properties

Compound Name2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine
PubChem CID104846487
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine
SMILESCOc1c(C)cnc(CC(C)C(Br)c2ccccc2)c1C
InChIInChI=1S/C18H22BrNO/c1-12(17(19)15-8-6-5-7-9-15)10-16-14(3)18(21-4)13(2)11-20-16/h5-9,11-12,17H,10H2,1-4H3
InChIKeyWGQRZQQDOKWGAI-UHFFFAOYSA-N
XLogP5.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.02
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-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine
CID 79433899
[1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-3-phenylpropan-2-yl]hydrazine
CID 105195369
4-(4-methoxy-3,5-dimethyl-2-pyridinyl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81012549
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylpropan-2-amine
CID 63011439
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-phenylbutan-2-ol
CID 62608610
2-(4-methoxy-3,5-dimethyl-2-pyridinyl)-1-(3-methylphenyl)ethanol
CID 62606511
1-amino-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)-1-phenylpropan-2-one
CID 116551277
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-phenylethanol
CID 43499835
1-(3-chlorophenyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanol
CID 62607399
2-[3-chloro-2-(chloromethyl)propyl]-4-methoxy-3,5-dimethylpyridine
CID 79447743
1-(2-fluorophenyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanol
CID 63085403
(1R)-1-(3-bromophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine
CID 81381748

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine?
The IUPAC name of 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine (CID 104846487) is 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine.
What is the SMILES notation for 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine?
The canonical SMILES for 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine is COc1c(C)cnc(CC(C)C(Br)c2ccccc2)c1C.
What is the InChIKey of 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine?
The InChIKey is WGQRZQQDOKWGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12(17(19)15-8-6-5-7-9-15)10-16-14(3)18(21-4)13(2)11-20-16/h5-9,11-12,17H,10H2,1-4H3.
What are the key properties of 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine?
2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine has a molecular weight of 348.28 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine is sourced from PubChem (CID 104846487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).