2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol

C19H26N4O2 — CID 163373774

IUPAC2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol
SMILESC=CCC(CCCOc1cc(-c2ccccc2O)nnc1N)CNC
InChIInChI=1S/C19H26N4O2/c1-3-7-14(13-21-2)8-6-11-25-18-12-16(22-23-19(18)20)15-9-4-5-10-17(15)24/h3-5,9-10,12,14,21,24H,1,6-8,11,13H2,2H3,(H2,20,23)
InChIKeyUOBDWLKGKPSOBG-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.00
Rot. Bonds10

About 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol

2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol (PubChem CID 163373774) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol
PubChem CID163373774
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol
SMILESC=CCC(CCCOc1cc(-c2ccccc2O)nnc1N)CNC
InChIInChI=1S/C19H26N4O2/c1-3-7-14(13-21-2)8-6-11-25-18-12-16(22-23-19(18)20)15-9-4-5-10-17(15)24/h3-5,9-10,12,14,21,24H,1,6-8,11,13H2,2H3,(H2,20,23)
InChIKeyUOBDWLKGKPSOBG-UHFFFAOYSA-N
XLogP3.00
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol (CID 163373774) is 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol is C=CCC(CCCOc1cc(-c2ccccc2O)nnc1N)CNC.
What is the InChIKey of 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol?
The InChIKey is UOBDWLKGKPSOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-3-7-14(13-21-2)8-6-11-25-18-12-16(22-23-19(18)20)15-9-4-5-10-17(15)24/h3-5,9-10,12,14,21,24H,1,6-8,11,13H2,2H3,(H2,20,23).
What are the key properties of 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol has a molecular weight of 342.44 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[4-(methylaminomethyl)hept-6-enoxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 163373774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).