1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile

C11H15N5O — CID 112595078

IUPAC1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile
SMILESCCCNCC(O)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C11H15N5O/c1-2-3-14-6-9(17)7-16-8-15-10(4-12)11(16)5-13/h8-9,14,17H,2-3,6-7H2,1H3
InChIKeyGEYIKUNPANEBJZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP-0.01
Rot. Bonds6

About 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile

1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595078) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile
PubChem CID112595078
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile
SMILESCCCNCC(O)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C11H15N5O/c1-2-3-14-6-9(17)7-16-8-15-10(4-12)11(16)5-13/h8-9,14,17H,2-3,6-7H2,1H3
InChIKeyGEYIKUNPANEBJZ-UHFFFAOYSA-N
XLogP-0.01
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595077
1-[(2S)-3-amino-2-hydroxypropyl]imidazole-4,5-dicarbonitrile
CID 130492578
1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595298
1-(2-hydroxy-3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
CID 112568361
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
3-[2-hydroxy-3-(propylamino)propyl]-6-methylpyrimidin-4-one
CID 61224753
1-nonylimidazole-4,5-dicarbonitrile
CID 112595489
1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile
CID 112595329
1-[[5-(propylamino)pyrazin-2-yl]methyl]imidazole-4,5-dicarbonitrile
CID 103057618
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-[2-(propylaminomethyl)phenyl]imidazole-4,5-dicarbonitrile
CID 115944844

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile (CID 112595078) is 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile is CCCNCC(O)Cn1cnc(C#N)c1C#N.
What is the InChIKey of 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile?
The InChIKey is GEYIKUNPANEBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-2-3-14-6-9(17)7-16-8-15-10(4-12)11(16)5-13/h8-9,14,17H,2-3,6-7H2,1H3.
What are the key properties of 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile?
1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile has a molecular weight of 233.27 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).