3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine

C12H18BrNO — CID 106878042

IUPAC3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine
SMILESCc1ccnc(OCCC(C)(C)C)c1Br
InChIInChI=1S/C12H18BrNO/c1-9-5-7-14-11(10(9)13)15-8-6-12(2,3)4/h5,7H,6,8H2,1-4H3
InChIKeyRNJNUEDRSKZIKW-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.97
Rot. Bonds3

About 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine

3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine (PubChem CID 106878042) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine.

Molecular Properties

Compound Name3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine
PubChem CID106878042
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine
SMILESCc1ccnc(OCCC(C)(C)C)c1Br
InChIInChI=1S/C12H18BrNO/c1-9-5-7-14-11(10(9)13)15-8-6-12(2,3)4/h5,7H,6,8H2,1-4H3
InChIKeyRNJNUEDRSKZIKW-UHFFFAOYSA-N
XLogP3.97
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethoxypyridine
CID 84499
2H-Pyrano(2,3-b)pyridine, 6-bromo-2-phenyl-
CID 514908
Allyl 2-pyridyl ether
CID 79906
2-(Benzyloxy)pyridine
CID 295859
Butyl 2-pyridyl ether
CID 95701
5-Bromo-2-methoxypyridine
CID 2734895
4-[(E)-2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethylaniline
CID 16221621
4-Bromo-2-methoxypyridine
CID 14062309
Pyridine, 2-methoxy-5-methyl-
CID 3014746
3,5-Dibromo-2-methoxypyridine
CID 13567752
5-Bromo-2-methoxy-4-methylpyridine
CID 4178002
3-Bromo-2-ethoxypyridine
CID 10987308

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine?
The IUPAC name of 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine (CID 106878042) is 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine.
What is the SMILES notation for 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine?
The canonical SMILES for 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine is Cc1ccnc(OCCC(C)(C)C)c1Br.
What is the InChIKey of 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine?
The InChIKey is RNJNUEDRSKZIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9-5-7-14-11(10(9)13)15-8-6-12(2,3)4/h5,7H,6,8H2,1-4H3.
What are the key properties of 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine?
3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine has a molecular weight of 272.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine is sourced from PubChem (CID 106878042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).