1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride

C13H20Cl2N4O — CID 20836582

IUPAC1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride
SMILESCc1cc(-c2ccccc2)nnc1NC(C)N.Cl.Cl.O
InChIInChI=1S/C13H16N4.2ClH.H2O/c1-9-8-12(11-6-4-3-5-7-11)16-17-13(9)15-10(2)14;;;/h3-8,10H,14H2,1-2H3,(H,15,17);2*1H;1H2
InChIKeyTWECDRWVOOUZHJ-UHFFFAOYSA-N
MW319.24 g/mol
LogP2.19
Rot. Bonds3

About 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride

1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride (PubChem CID 20836582) has the molecular formula C13H20Cl2N4O and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride
PubChem CID20836582
Molecular FormulaC13H20Cl2N4O
Molecular Weight319.24 g/mol
Exact Mass318.10
IUPAC Name1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride
SMILESCc1cc(-c2ccccc2)nnc1NC(C)N.Cl.Cl.O
InChIInChI=1S/C13H16N4.2ClH.H2O/c1-9-8-12(11-6-4-3-5-7-11)16-17-13(9)15-10(2)14;;;/h3-8,10H,14H2,1-2H3,(H,15,17);2*1H;1H2
InChIKeyTWECDRWVOOUZHJ-UHFFFAOYSA-N
XLogP2.19
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,2-diamine;dihydrochloride
CID 6410802
4-methyl-N,6-diphenylpyridazin-3-amine
CID 59867404
3,4-dimethyl-6-phenylpyridazine
CID 14040320
4-methoxy-N'-(4-methyl-6-phenylpyridazin-3-yl)benzohydrazide
CID 6410483
N-(4-methyl-6-phenylpyridazin-3-yl)-N',N'-dipropylethane-1,2-diamine;oxalate
CID 20836587
4-methyl-6-phenyl-N-(2-piperazin-1-ylethyl)pyridazin-3-amine
CID 59867380
1-N-methyl-1-N-(6-phenylpyridazin-3-yl)propane-1,2-diamine
CID 116973321
trimethyl-[2-(4-methyl-6-phenylpyridazin-3-yl)ethynyl]-λ4-sulfane
CID 129168800
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884206
4-methyl-3-(4-methylpiperazin-1-yl)-6-phenylpyridazine
CID 13218685
1-methyl-3-phenyl-N-propan-2-ylpyrazol-5-amine
CID 10727427
4-methylsulfanyl-3,6-diphenylpyridazine
CID 135021385

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride?
The IUPAC name of 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride (CID 20836582) is 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride.
What is the SMILES notation for 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride?
The canonical SMILES for 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride is Cc1cc(-c2ccccc2)nnc1NC(C)N.Cl.Cl.O.
What is the InChIKey of 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride?
The InChIKey is TWECDRWVOOUZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4.2ClH.H2O/c1-9-8-12(11-6-4-3-5-7-11)16-17-13(9)15-10(2)14;;;/h3-8,10H,14H2,1-2H3,(H,15,17);2*1H;1H2.
What are the key properties of 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride?
1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride has a molecular weight of 319.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-methyl-6-phenylpyridazin-3-yl)ethane-1,1-diamine;hydrate;dihydrochloride is sourced from PubChem (CID 20836582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).