4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile

C15H16N4O2 — CID 106895718

IUPAC4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CNCc2cccnn2)cc1
InChIInChI=1S/C15H16N4O2/c16-8-12-3-5-15(6-4-12)21-11-14(20)10-17-9-13-2-1-7-18-19-13/h1-7,14,17,20H,9-11H2
InChIKeyKFDCKFXUGFBXEE-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.88
Rot. Bonds7

About 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile

4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile (PubChem CID 106895718) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile
PubChem CID106895718
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CNCc2cccnn2)cc1
InChIInChI=1S/C15H16N4O2/c16-8-12-3-5-15(6-4-12)21-11-14(20)10-17-9-13-2-1-7-18-19-13/h1-7,14,17,20H,9-11H2
InChIKeyKFDCKFXUGFBXEE-UHFFFAOYSA-N
XLogP0.88
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethylphenoxy)-3-(pyridazin-3-ylmethylamino)propan-2-ol
CID 106895894
1-(3-ethylphenoxy)-3-(pyridazin-3-ylmethylamino)propan-2-ol
CID 106895704
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
1-(4-methoxyphenoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633719
1-hexoxy-3-(pyridazin-3-ylmethylamino)propan-2-ol
CID 106895709
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile
CID 106895920
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102
4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 66187163

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile (CID 106895718) is 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile is N#Cc1ccc(OCC(O)CNCc2cccnn2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile?
The InChIKey is KFDCKFXUGFBXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c16-8-12-3-5-15(6-4-12)21-11-14(20)10-17-9-13-2-1-7-18-19-13/h1-7,14,17,20H,9-11H2.
What are the key properties of 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile?
4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile has a molecular weight of 284.32 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile is sourced from PubChem (CID 106895718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).