4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine

C12H17BrClN — CID 112656202

IUPAC4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
SMILESCC(C)(C)CC(Br)Cc1ccncc1Cl
InChIInChI=1S/C12H17BrClN/c1-12(2,3)7-10(13)6-9-4-5-15-8-11(9)14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyJRBBYZLKQPTKAD-UHFFFAOYSA-N
MW290.63 g/mol
LogP4.48
Rot. Bonds3

About 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine

4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine (PubChem CID 112656202) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine.

Molecular Properties

Compound Name4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
PubChem CID112656202
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC Name4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
SMILESCC(C)(C)CC(Br)Cc1ccncc1Cl
InChIInChI=1S/C12H17BrClN/c1-12(2,3)7-10(13)6-9-4-5-15-8-11(9)14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyJRBBYZLKQPTKAD-UHFFFAOYSA-N
XLogP4.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromohexyl)-3-chloropyridine
CID 112656103
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine
CID 112656171
1-(3-chloro-4-pyridinyl)-3-methylbutane-2,3-diol
CID 103449011
1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-2-amine
CID 103027370
4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine
CID 112656153
1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine
CID 104994393
3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine
CID 112655993
3-chloro-4-(2-chloro-3,3,3-trifluoropropyl)pyridine
CID 112655896
1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724281
4-[2-(bromomethyl)-2,3-dimethylbutyl]-3-chloropyridine
CID 83152349
4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine?
The IUPAC name of 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine (CID 112656202) is 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine.
What is the SMILES notation for 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine?
The canonical SMILES for 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine is CC(C)(C)CC(Br)Cc1ccncc1Cl.
What is the InChIKey of 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine?
The InChIKey is JRBBYZLKQPTKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-12(2,3)7-10(13)6-9-4-5-15-8-11(9)14/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine?
4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine has a molecular weight of 290.63 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine is sourced from PubChem (CID 112656202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).