3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine

C23H34N2O — CID 19909323

IUPAC3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine
SMILESCCCCCCCCc1ccc(-c2ccccc2OCC(C)CC)nn1
InChIInChI=1S/C23H34N2O/c1-4-6-7-8-9-10-13-20-16-17-22(25-24-20)21-14-11-12-15-23(21)26-18-19(3)5-2/h11-12,14-17,19H,4-10,13,18H2,1-3H3
InChIKeySBPGHGZLJAZRFF-UHFFFAOYSA-N
MW354.54 g/mol
LogP6.47
Rot. Bonds12

About 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine

3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine (PubChem CID 19909323) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine.

Molecular Properties

Compound Name3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine
PubChem CID19909323
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine
SMILESCCCCCCCCc1ccc(-c2ccccc2OCC(C)CC)nn1
InChIInChI=1S/C23H34N2O/c1-4-6-7-8-9-10-13-20-16-17-22(25-24-20)21-14-11-12-15-23(21)26-18-19(3)5-2/h11-12,14-17,19H,4-10,13,18H2,1-3H3
InChIKeySBPGHGZLJAZRFF-UHFFFAOYSA-N
XLogP6.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
CID 19909361
3-heptoxy-6-(2-octoxyphenyl)pyridazine
CID 19909321
3-hexyl-6-[4-[3-[(2S)-2-methylbutoxy]propoxy]phenyl]pyridazine
CID 54283089
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
CID 57221058
3-heptyl-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412973
2-decyl-5-[4-(2-methylbutoxy)phenyl]pyridine
CID 19867178
3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine
CID 22412895
2-(2-hexoxyphenyl)-5-(3-methoxypropyl)pyridine
CID 19807867
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
3-(4-decylphenyl)-6-propylpyridazine
CID 13360938
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2-heptyl-4-(2-nonoxyphenyl)pyrimidine
CID 19103426

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine?
The IUPAC name of 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine (CID 19909323) is 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine.
What is the SMILES notation for 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine?
The canonical SMILES for 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine is CCCCCCCCc1ccc(-c2ccccc2OCC(C)CC)nn1.
What is the InChIKey of 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine?
The InChIKey is SBPGHGZLJAZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-4-6-7-8-9-10-13-20-16-17-22(25-24-20)21-14-11-12-15-23(21)26-18-19(3)5-2/h11-12,14-17,19H,4-10,13,18H2,1-3H3.
What are the key properties of 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine?
3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine has a molecular weight of 354.54 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine is sourced from PubChem (CID 19909323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).