4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile

C15H18N4O — CID 64982839

IUPAC4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile
SMILESCCC(O)(CC)CNc1c(C#N)nnc2ccccc12
InChIInChI=1S/C15H18N4O/c1-3-15(20,4-2)10-17-14-11-7-5-6-8-12(11)18-19-13(14)9-16/h5-8,20H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyPMGBATQHBLNTPX-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.46
Rot. Bonds5

About 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile

4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile (PubChem CID 64982839) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile
PubChem CID64982839
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile
SMILESCCC(O)(CC)CNc1c(C#N)nnc2ccccc12
InChIInChI=1S/C15H18N4O/c1-3-15(20,4-2)10-17-14-11-7-5-6-8-12(11)18-19-13(14)9-16/h5-8,20H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyPMGBATQHBLNTPX-UHFFFAOYSA-N
XLogP2.46
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile?
The IUPAC name of 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile (CID 64982839) is 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile?
The canonical SMILES for 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile is CCC(O)(CC)CNc1c(C#N)nnc2ccccc12.
What is the InChIKey of 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile?
The InChIKey is PMGBATQHBLNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-3-15(20,4-2)10-17-14-11-7-5-6-8-12(11)18-19-13(14)9-16/h5-8,20H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile?
4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile is sourced from PubChem (CID 64982839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).