4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine

C16H17BrClN — CID 112656153

IUPAC4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine
SMILESCc1ccccc1CCC(Br)Cc1ccncc1Cl
InChIInChI=1S/C16H17BrClN/c1-12-4-2-3-5-13(12)6-7-15(17)10-14-8-9-19-11-16(14)18/h2-5,8-9,11,15H,6-7,10H2,1H3
InChIKeyXFKOBTRDDLFZIF-UHFFFAOYSA-N
MW338.68 g/mol
LogP4.98
Rot. Bonds5

About 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine

4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine (PubChem CID 112656153) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine
PubChem CID112656153
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC Name4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine
SMILESCc1ccccc1CCC(Br)Cc1ccncc1Cl
InChIInChI=1S/C16H17BrClN/c1-12-4-2-3-5-13(12)6-7-15(17)10-14-8-9-19-11-16(14)18/h2-5,8-9,11,15H,6-7,10H2,1H3
InChIKeyXFKOBTRDDLFZIF-UHFFFAOYSA-N
XLogP4.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.68
LogP ≤ 54.98
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

1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
CID 55222765
4-(2-bromohexyl)-3-chloropyridine
CID 112656103
4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene
CID 63530266
4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
CID 112656202
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
1-(3-chloro-4-pyridinyl)-N-methyl-4-pyridin-4-ylbutan-2-amine
CID 105157330
1-(2-chlorophenyl)-4-(2-methylphenyl)butan-2-amine
CID 62367436
3-(3-bromo-3-phenylpropyl)-4-methylpyridine
CID 66273189
4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071
1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655806
1-(3-chloro-4-pyridinyl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 105091774
4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine
CID 112656115

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine?
The IUPAC name of 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine (CID 112656153) is 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine?
The canonical SMILES for 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine is Cc1ccccc1CCC(Br)Cc1ccncc1Cl.
What is the InChIKey of 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine?
The InChIKey is XFKOBTRDDLFZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c1-12-4-2-3-5-13(12)6-7-15(17)10-14-8-9-19-11-16(14)18/h2-5,8-9,11,15H,6-7,10H2,1H3.
What are the key properties of 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine?
4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine has a molecular weight of 338.68 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine is sourced from PubChem (CID 112656153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).