N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine

C16H27N3O — CID 62291480

IUPACN-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine
SMILESCCCCCCC(C)Oc1ccc(CNC2CC2)nn1
InChIInChI=1S/C16H27N3O/c1-3-4-5-6-7-13(2)20-16-11-10-15(18-19-16)12-17-14-8-9-14/h10-11,13-14,17H,3-9,12H2,1-2H3
InChIKeyHWEMLBYWNULTIK-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.47
Rot. Bonds10

About N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine

N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine (PubChem CID 62291480) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine
PubChem CID62291480
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine
SMILESCCCCCCC(C)Oc1ccc(CNC2CC2)nn1
InChIInChI=1S/C16H27N3O/c1-3-4-5-6-7-13(2)20-16-11-10-15(18-19-16)12-17-14-8-9-14/h10-11,13-14,17H,3-9,12H2,1-2H3
InChIKeyHWEMLBYWNULTIK-UHFFFAOYSA-N
XLogP3.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.47
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 N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine (CID 62291480) is N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine is CCCCCCC(C)Oc1ccc(CNC2CC2)nn1.
What is the InChIKey of N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine?
The InChIKey is HWEMLBYWNULTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-4-5-6-7-13(2)20-16-11-10-15(18-19-16)12-17-14-8-9-14/h10-11,13-14,17H,3-9,12H2,1-2H3.
What are the key properties of N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine?
N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine has a molecular weight of 277.41 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-octan-2-yloxypyridazin-3-yl)methyl]cyclopropanamine is sourced from PubChem (CID 62291480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).