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

C12H19BrN2O — CID 104516492

IUPAC2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine
SMILESCOc1nccnc1CCC(Br)C(C)(C)C
InChIInChI=1S/C12H19BrN2O/c1-12(2,3)10(13)6-5-9-11(16-4)15-8-7-14-9/h7-8,10H,5-6H2,1-4H3
InChIKeyZQWFAPRINDULQF-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.23
Rot. Bonds4

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

2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine (PubChem CID 104516492) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine.

Molecular Properties

Compound Name2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine
PubChem CID104516492
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine
SMILESCOc1nccnc1CCC(Br)C(C)(C)C
InChIInChI=1S/C12H19BrN2O/c1-12(2,3)10(13)6-5-9-11(16-4)15-8-7-14-9/h7-8,10H,5-6H2,1-4H3
InChIKeyZQWFAPRINDULQF-UHFFFAOYSA-N
XLogP3.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypyrazin-2-yl)propanal
CID 104516368
2-decyl-3-methoxypyrazine
CID 528301
2-(iodomethyl)-3-methoxypyrazine
CID 174942843
3-(3-methoxypyrazin-2-yl)-N-propan-2-ylpropan-1-amine
CID 104516398
N-[(3-methoxypyrazin-2-yl)methyl]propan-2-amine
CID 66569579
1-(3-methoxypyrazin-2-yl)-3,4,4-trimethylpentan-1-ol
CID 115831089
3-bromo-2-(2-bromo-3,3-dimethylbutyl)pyridine
CID 63203575
2-(3-methoxypyrazin-2-yl)-2-methylpropan-1-amine
CID 104516755
2-(2-bromo-3,3-dimethylbutyl)-3-fluoropyridine
CID 63204105
1-(3-methoxypyrazin-2-yl)pentan-1-amine
CID 104515880
ethyl 2-(3-methoxypyrazin-2-yl)acetate
CID 112692734
3-(3-methoxypyrazin-2-yl)-2-methyl-N-propylpropan-1-amine
CID 104516432

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine?
The IUPAC name of 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine (CID 104516492) is 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine.
What is the SMILES notation for 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine?
The canonical SMILES for 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine is COc1nccnc1CCC(Br)C(C)(C)C.
What is the InChIKey of 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine?
The InChIKey is ZQWFAPRINDULQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-12(2,3)10(13)6-5-9-11(16-4)15-8-7-14-9/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine?
2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine has a molecular weight of 287.20 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,4-dimethylpentyl)-3-methoxypyrazine is sourced from PubChem (CID 104516492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).