5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine

C12H17BrClN — CID 104813393

IUPAC5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine
SMILESCC(C)(C)C(CCl)Cc1ccc(Br)cn1
InChIInChI=1S/C12H17BrClN/c1-12(2,3)9(7-14)6-11-5-4-10(13)8-15-11/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXGQKARXFLSBBNP-UHFFFAOYSA-N
MW290.63 g/mol
LogP4.29
Rot. Bonds3

About 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine

5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine (PubChem CID 104813393) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine
PubChem CID104813393
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC Name5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine
SMILESCC(C)(C)C(CCl)Cc1ccc(Br)cn1
InChIInChI=1S/C12H17BrClN/c1-12(2,3)9(7-14)6-11-5-4-10(13)8-15-11/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXGQKARXFLSBBNP-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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-[(5-bromo-2-pyridinyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 113455860
5-bromo-2-(3-chloro-2-methylpropyl)pyridine
CID 104813254
1-(5-bromo-2-pyridinyl)-3,3-dimethylbutan-2-ol
CID 63200943
5-bromo-2-[2-(chloromethyl)pentyl]pyridine
CID 104813262
[1-(5-bromo-2-pyridinyl)-3-methylbutan-2-yl]hydrazine
CID 105199530
[1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-yl]hydrazine
CID 105245333
N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine
CID 106353967
1,2-bis(5-bromo-2-pyridinyl)-N-methylethanamine
CID 104804023
1-(5-bromo-2-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104802897
2-[(5-bromo-2-pyridinyl)methyl]-N-tert-butylbutan-1-amine
CID 104810480
(2S)-3-(5-bromo-2-pyridinyl)-1,1,1-trifluoropropan-2-ol
CID 104800606
3-(5-bromo-2-pyridinyl)-1,1,1-trifluoro-N-methylpropan-2-amine
CID 105036466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine?
The IUPAC name of 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine (CID 104813393) is 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine.
What is the SMILES notation for 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine?
The canonical SMILES for 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine is CC(C)(C)C(CCl)Cc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine?
The InChIKey is XGQKARXFLSBBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-12(2,3)9(7-14)6-11-5-4-10(13)8-15-11/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine?
5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine has a molecular weight of 290.63 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine is sourced from PubChem (CID 104813393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).