2-(2-bromo-4-phenylbutyl)-3-methylpyridine

C16H18BrN — CID 66453126

IUPAC2-(2-bromo-4-phenylbutyl)-3-methylpyridine
SMILESCc1cccnc1CC(Br)CCc1ccccc1
InChIInChI=1S/C16H18BrN/c1-13-6-5-11-18-16(13)12-15(17)10-9-14-7-3-2-4-8-14/h2-8,11,15H,9-10,12H2,1H3
InChIKeyXPFZZPOJNUOPES-UHFFFAOYSA-N
MW304.23 g/mol
LogP4.33
Rot. Bonds5

About 2-(2-bromo-4-phenylbutyl)-3-methylpyridine

2-(2-bromo-4-phenylbutyl)-3-methylpyridine (PubChem CID 66453126) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is 2-(2-bromo-4-phenylbutyl)-3-methylpyridine.

Molecular Properties

Compound Name2-(2-bromo-4-phenylbutyl)-3-methylpyridine
PubChem CID66453126
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC Name2-(2-bromo-4-phenylbutyl)-3-methylpyridine
SMILESCc1cccnc1CC(Br)CCc1ccccc1
InChIInChI=1S/C16H18BrN/c1-13-6-5-11-18-16(13)12-15(17)10-9-14-7-3-2-4-8-14/h2-8,11,15H,9-10,12H2,1H3
InChIKeyXPFZZPOJNUOPES-UHFFFAOYSA-N
XLogP4.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-methylhexyl)-3-methylpyridine
CID 66455289
1-(3-methyl-2-pyridinyl)-5-phenylpentan-2-ol
CID 66459697
2-(2-bromotridecyl)-3-methylpyridine
CID 66452472
3-methyl-2-(4-methyl-1-phenylpentan-3-yl)pyridine
CID 170263130
3-methyl-2-[(2S)-2-(2-methylphenyl)propyl]pyridine
CID 165410451
1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
CID 55222765
N-[(3-methyl-2-pyridinyl)methyl]-1-phenylbutan-2-amine
CID 79007946
2-[2-bromo-2-(2-methylcyclopentyl)ethyl]-3-methylpyridine
CID 107186225
2-(2-bromo-2-naphthalen-2-ylethyl)-3-methylpyridine
CID 66453767
N,5-dimethyl-1-(3-methyl-2-pyridinyl)hexan-2-amine
CID 66446876
[3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene
CID 102494128
2-(2-chlorophenyl)-3-(3-methyl-2-pyridinyl)propanoic acid
CID 112650936

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-phenylbutyl)-3-methylpyridine?
The IUPAC name of 2-(2-bromo-4-phenylbutyl)-3-methylpyridine (CID 66453126) is 2-(2-bromo-4-phenylbutyl)-3-methylpyridine.
What is the SMILES notation for 2-(2-bromo-4-phenylbutyl)-3-methylpyridine?
The canonical SMILES for 2-(2-bromo-4-phenylbutyl)-3-methylpyridine is Cc1cccnc1CC(Br)CCc1ccccc1.
What is the InChIKey of 2-(2-bromo-4-phenylbutyl)-3-methylpyridine?
The InChIKey is XPFZZPOJNUOPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN/c1-13-6-5-11-18-16(13)12-15(17)10-9-14-7-3-2-4-8-14/h2-8,11,15H,9-10,12H2,1H3.
What are the key properties of 2-(2-bromo-4-phenylbutyl)-3-methylpyridine?
2-(2-bromo-4-phenylbutyl)-3-methylpyridine has a molecular weight of 304.23 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-phenylbutyl)-3-methylpyridine is sourced from PubChem (CID 66453126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).