2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane

C25H33BrN2O2 — CID 91505346

IUPAC2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane
SMILESCC.CC.COc1ccc(C(c2ccc(Br)nc2)C(C)c2ccncc2)cc1OC
InChIInChI=1S/C21H21BrN2O2.2C2H6/c1-14(15-8-10-23-11-9-15)21(17-5-7-20(22)24-13-17)16-4-6-18(25-2)19(12-16)26-3;2*1-2/h4-14,21H,1-3H3;2*1-2H3
InChIKeyXQGSHWFFWPOFNZ-UHFFFAOYSA-N
MW473.46 g/mol
LogP7.24
Rot. Bonds6

About 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane

2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane (PubChem CID 91505346) has the molecular formula C25H33BrN2O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane.

Molecular Properties

Compound Name2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane
PubChem CID91505346
Molecular FormulaC25H33BrN2O2
Molecular Weight473.46 g/mol
Exact Mass472.17
IUPAC Name2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane
SMILESCC.CC.COc1ccc(C(c2ccc(Br)nc2)C(C)c2ccncc2)cc1OC
InChIInChI=1S/C21H21BrN2O2.2C2H6/c1-14(15-8-10-23-11-9-15)21(17-5-7-20(22)24-13-17)16-4-6-18(25-2)19(12-16)26-3;2*1-2/h4-14,21H,1-3H3;2*1-2H3
InChIKeyXQGSHWFFWPOFNZ-UHFFFAOYSA-N
XLogP7.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-(3,4-dimethoxyphenyl)-3-(6-ethoxy-3-pyridinyl)-2-pyridin-4-ylpropanoate
CID 91052601
4-[1-(3-bromo-4-methoxyphenyl)-1-chloropropan-2-yl]pyridine
CID 66459760
methyl 3-(3,4-dimethoxyphenyl)-3-(6-ethoxy-3-pyridinyl)-2-pyridin-4-ylpropanoate
CID 59936598
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
1-(3-bromo-4-methoxyphenyl)-N-ethyl-2-pyridin-4-ylpropan-1-amine
CID 66446581
(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
CID 99647138
4-[1-bromo-1-(4-bromo-2-methoxyphenyl)propan-2-yl]pyridine
CID 115370365
1-(3-fluoro-4-methoxyphenyl)-2-pyridin-4-ylpropan-1-amine
CID 66446948
4-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)propyl]-1,2-dimethoxybenzene
CID 134940292
(1R)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30110379
(3,4-dimethoxyphenyl)-(3-methoxypyrazin-2-yl)methanol
CID 104514494
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
CID 11396841

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane?
The IUPAC name of 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane (CID 91505346) is 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane.
What is the SMILES notation for 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane?
The canonical SMILES for 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane is CC.CC.COc1ccc(C(c2ccc(Br)nc2)C(C)c2ccncc2)cc1OC.
What is the InChIKey of 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane?
The InChIKey is XQGSHWFFWPOFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2.2C2H6/c1-14(15-8-10-23-11-9-15)21(17-5-7-20(22)24-13-17)16-4-6-18(25-2)19(12-16)26-3;2*1-2/h4-14,21H,1-3H3;2*1-2H3.
What are the key properties of 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane?
2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane has a molecular weight of 473.46 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylpropyl]pyridine;ethane is sourced from PubChem (CID 91505346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).