3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C15H17N5O — CID 80515942

IUPAC3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC(O)c2ccc(N)cc2)c(C#N)c1C
InChIInChI=1S/C15H17N5O/c1-9-10(2)19-20-15(13(9)7-16)18-8-14(21)11-3-5-12(17)6-4-11/h3-6,14,21H,8,17H2,1-2H3,(H,18,20)
InChIKeyUXBKPDMBFKEWFV-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.69
Rot. Bonds4

About 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 80515942) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID80515942
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC(O)c2ccc(N)cc2)c(C#N)c1C
InChIInChI=1S/C15H17N5O/c1-9-10(2)19-20-15(13(9)7-16)18-8-14(21)11-3-5-12(17)6-4-11/h3-6,14,21H,8,17H2,1-2H3,(H,18,20)
InChIKeyUXBKPDMBFKEWFV-UHFFFAOYSA-N
XLogP1.69
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 80515942) is 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCC(O)c2ccc(N)cc2)c(C#N)c1C.
What is the InChIKey of 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is UXBKPDMBFKEWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-9-10(2)19-20-15(13(9)7-16)18-8-14(21)11-3-5-12(17)6-4-11/h3-6,14,21H,8,17H2,1-2H3,(H,18,20).
What are the key properties of 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 283.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80515942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).