4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile

C25H28N4O2 — CID 167429133

IUPAC4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile
SMILESCC(C)(C)CCOc1cc(Oc2cc(C#N)ccc2-c2ccc(CCN)cc2)cnn1
InChIInChI=1S/C25H28N4O2/c1-25(2,3)11-13-30-24-15-21(17-28-29-24)31-23-14-19(16-27)6-9-22(23)20-7-4-18(5-8-20)10-12-26/h4-9,14-15,17H,10-13,26H2,1-3H3
InChIKeyGXOFTTMHZGCNJJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.12
Rot. Bonds8

About 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile

4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile (PubChem CID 167429133) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile
PubChem CID167429133
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile
SMILESCC(C)(C)CCOc1cc(Oc2cc(C#N)ccc2-c2ccc(CCN)cc2)cnn1
InChIInChI=1S/C25H28N4O2/c1-25(2,3)11-13-30-24-15-21(17-28-29-24)31-23-14-19(16-27)6-9-22(23)20-7-4-18(5-8-20)10-12-26/h4-9,14-15,17H,10-13,26H2,1-3H3
InChIKeyGXOFTTMHZGCNJJ-UHFFFAOYSA-N
XLogP5.12
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-aminoethyl)phenyl]-3-(6-cyclopentylpyridazin-4-yl)oxybenzonitrile
CID 167429626
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
4-[4-(2-aminoethyl)phenyl]-3-[2-methyl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxybenzonitrile
CID 167429648
4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429583
4-[4-(2-aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673
4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile
CID 167429635
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
CID 65362371
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile
CID 156891336
2-[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]ethanamine
CID 54958248
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-cyclobutyloxy-2-methylpyrimidin-4-yl)oxybenzonitrile
CID 167428860

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile (CID 167429133) is 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile is CC(C)(C)CCOc1cc(Oc2cc(C#N)ccc2-c2ccc(CCN)cc2)cnn1.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile?
The InChIKey is GXOFTTMHZGCNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-25(2,3)11-13-30-24-15-21(17-28-29-24)31-23-14-19(16-27)6-9-22(23)20-7-4-18(5-8-20)10-12-26/h4-9,14-15,17H,10-13,26H2,1-3H3.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile?
4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile has a molecular weight of 416.53 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile is sourced from PubChem (CID 167429133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).