3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine

C17H20BrNO — CID 642852

IUPAC3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine
SMILESCC(C)c1ccc(OCCCc2cccnc2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-13(2)15-7-8-17(16(18)11-15)20-10-4-6-14-5-3-9-19-12-14/h3,5,7-9,11-13H,4,6,10H2,1-2H3
InChIKeyYQIXEFADXRYSSS-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.98
Rot. Bonds6

About 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine

3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine (PubChem CID 642852) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine.

Molecular Properties

Compound Name3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine
PubChem CID642852
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine
SMILESCC(C)c1ccc(OCCCc2cccnc2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-13(2)15-7-8-17(16(18)11-15)20-10-4-6-14-5-3-9-19-12-14/h3,5,7-9,11-13H,4,6,10H2,1-2H3
InChIKeyYQIXEFADXRYSSS-UHFFFAOYSA-N
XLogP4.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808
2-bromo-3-(3-pyridin-3-ylpropoxy)pyridine
CID 23506266
1-(3-bromo-4-methoxyphenyl)-2-pyridin-3-ylethanamine
CID 105034619
1-[3-methoxy-4-(2-pyridin-3-ylethoxy)phenyl]-N-methylethanamine
CID 63264668
[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2942968
1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 102946417
phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206375
2-[2-(2-bromo-4-propan-2-ylphenoxy)ethoxy]ethanol
CID 167865489
CID 58450299
CID 58450299
1-(4-bromophenyl)-4-pyridin-3-ylbutan-1-amine
CID 14750815
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanol
CID 78941748
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
CID 55185347

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine?
The IUPAC name of 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine (CID 642852) is 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine.
What is the SMILES notation for 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine?
The canonical SMILES for 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine is CC(C)c1ccc(OCCCc2cccnc2)c(Br)c1.
What is the InChIKey of 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine?
The InChIKey is YQIXEFADXRYSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-13(2)15-7-8-17(16(18)11-15)20-10-4-6-14-5-3-9-19-12-14/h3,5,7-9,11-13H,4,6,10H2,1-2H3.
What are the key properties of 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine?
3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine has a molecular weight of 334.26 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine is sourced from PubChem (CID 642852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).