N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine

C20H25N3O2 — CID 655276

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine
SMILESCOc1ccc(-c2ccc(NCCC3=CCCCC3)nn2)cc1OC
InChIInChI=1S/C20H25N3O2/c1-24-18-10-8-16(14-19(18)25-2)17-9-11-20(23-22-17)21-13-12-15-6-4-3-5-7-15/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,23)
InChIKeyXYLYYKRTFIOHRU-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.46
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine

N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine (PubChem CID 655276) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine
PubChem CID655276
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine
SMILESCOc1ccc(-c2ccc(NCCC3=CCCCC3)nn2)cc1OC
InChIInChI=1S/C20H25N3O2/c1-24-18-10-8-16(14-19(18)25-2)17-9-11-20(23-22-17)21-13-12-15-6-4-3-5-7-15/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,23)
InChIKeyXYLYYKRTFIOHRU-UHFFFAOYSA-N
XLogP4.46
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine (CID 655276) is N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine is COc1ccc(-c2ccc(NCCC3=CCCCC3)nn2)cc1OC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine?
The InChIKey is XYLYYKRTFIOHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-24-18-10-8-16(14-19(18)25-2)17-9-11-20(23-22-17)21-13-12-15-6-4-3-5-7-15/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine?
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine has a molecular weight of 339.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-amine is sourced from PubChem (CID 655276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).