N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine

C21H23FN4 — CID 67320023

IUPACN-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine
SMILESCc1c(NCCNCc2ccccc2)nnc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H23FN4/c1-15-16(2)21(24-13-12-23-14-17-6-4-3-5-7-17)26-25-20(15)18-8-10-19(22)11-9-18/h3-11,23H,12-14H2,1-2H3,(H,24,26)
InChIKeyVNEIKABKUXGRHC-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.10
Rot. Bonds7

About N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine

N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine (PubChem CID 67320023) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine
PubChem CID67320023
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC NameN-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine
SMILESCc1c(NCCNCc2ccccc2)nnc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H23FN4/c1-15-16(2)21(24-13-12-23-14-17-6-4-3-5-7-17)26-25-20(15)18-8-10-19(22)11-9-18/h3-11,23H,12-14H2,1-2H3,(H,24,26)
InChIKeyVNEIKABKUXGRHC-UHFFFAOYSA-N
XLogP4.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
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-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine?
The IUPAC name of N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine (CID 67320023) is N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine?
The canonical SMILES for N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine is Cc1c(NCCNCc2ccccc2)nnc(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine?
The InChIKey is VNEIKABKUXGRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4/c1-15-16(2)21(24-13-12-23-14-17-6-4-3-5-7-17)26-25-20(15)18-8-10-19(22)11-9-18/h3-11,23H,12-14H2,1-2H3,(H,24,26).
What are the key properties of N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine?
N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine has a molecular weight of 350.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 67320023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).