(3-octan-2-yloxypyridazin-4-yl)methanamine

C13H23N3O — CID 80507884

IUPAC(3-octan-2-yloxypyridazin-4-yl)methanamine
SMILESCCCCCCC(C)Oc1nnccc1CN
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-7-11(2)17-13-12(10-14)8-9-15-16-13/h8-9,11H,3-7,10,14H2,1-2H3
InChIKeyKESGFOBDCBVAFR-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.67
Rot. Bonds8

About (3-octan-2-yloxypyridazin-4-yl)methanamine

(3-octan-2-yloxypyridazin-4-yl)methanamine (PubChem CID 80507884) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (3-octan-2-yloxypyridazin-4-yl)methanamine.

Molecular Properties

Compound Name(3-octan-2-yloxypyridazin-4-yl)methanamine
PubChem CID80507884
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(3-octan-2-yloxypyridazin-4-yl)methanamine
SMILESCCCCCCC(C)Oc1nnccc1CN
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-7-11(2)17-13-12(10-14)8-9-15-16-13/h8-9,11H,3-7,10,14H2,1-2H3
InChIKeyKESGFOBDCBVAFR-UHFFFAOYSA-N
XLogP2.67
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-octan-2-yloxypyridazin-4-yl)methanamine?
The IUPAC name of (3-octan-2-yloxypyridazin-4-yl)methanamine (CID 80507884) is (3-octan-2-yloxypyridazin-4-yl)methanamine.
What is the SMILES notation for (3-octan-2-yloxypyridazin-4-yl)methanamine?
The canonical SMILES for (3-octan-2-yloxypyridazin-4-yl)methanamine is CCCCCCC(C)Oc1nnccc1CN.
What is the InChIKey of (3-octan-2-yloxypyridazin-4-yl)methanamine?
The InChIKey is KESGFOBDCBVAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-4-5-6-7-11(2)17-13-12(10-14)8-9-15-16-13/h8-9,11H,3-7,10,14H2,1-2H3.
What are the key properties of (3-octan-2-yloxypyridazin-4-yl)methanamine?
(3-octan-2-yloxypyridazin-4-yl)methanamine has a molecular weight of 237.35 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octan-2-yloxypyridazin-4-yl)methanamine is sourced from PubChem (CID 80507884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).