(E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine

C20H20FN5 — CID 167090440

IUPAC(E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine
SMILESCc1ccc(CN/C(=C/N)c2cc(-c3ccc(F)cc3)ccc2N)nn1
InChIInChI=1S/C20H20FN5/c1-13-2-8-17(26-25-13)12-24-20(11-22)18-10-15(5-9-19(18)23)14-3-6-16(21)7-4-14/h2-11,24H,12,22-23H2,1H3/b20-11+
InChIKeyODFCIOMXULWJJA-RGVLZGJSSA-N
MW349.41 g/mol
LogP3.22
Rot. Bonds5

About (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine

(E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine (PubChem CID 167090440) has the molecular formula C20H20FN5 and a molecular weight of 349.41 g/mol. Its IUPAC name is (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine
PubChem CID167090440
Molecular FormulaC20H20FN5
Molecular Weight349.41 g/mol
Exact Mass349.17
IUPAC Name(E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine
SMILESCc1ccc(CN/C(=C/N)c2cc(-c3ccc(F)cc3)ccc2N)nn1
InChIInChI=1S/C20H20FN5/c1-13-2-8-17(26-25-13)12-24-20(11-22)18-10-15(5-9-19(18)23)14-3-6-16(21)7-4-14/h2-11,24H,12,22-23H2,1H3/b20-11+
InChIKeyODFCIOMXULWJJA-RGVLZGJSSA-N
XLogP3.22
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine?
The IUPAC name of (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine (CID 167090440) is (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine.
What is the SMILES notation for (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine?
The canonical SMILES for (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine is Cc1ccc(CN/C(=C/N)c2cc(-c3ccc(F)cc3)ccc2N)nn1.
What is the InChIKey of (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine?
The InChIKey is ODFCIOMXULWJJA-RGVLZGJSSA-N. The full InChI is InChI=1S/C20H20FN5/c1-13-2-8-17(26-25-13)12-24-20(11-22)18-10-15(5-9-19(18)23)14-3-6-16(21)7-4-14/h2-11,24H,12,22-23H2,1H3/b20-11+.
What are the key properties of (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine?
(E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine has a molecular weight of 349.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-amino-5-(4-fluorophenyl)phenyl]-N-[(6-methylpyridazin-3-yl)methyl]ethene-1,2-diamine is sourced from PubChem (CID 167090440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).