1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile

C14H13N5 — CID 112678375

IUPAC1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile
SMILESCCC(N)c1ccccc1-n1cnc(C#N)c1C#N
InChIInChI=1S/C14H13N5/c1-2-11(17)10-5-3-4-6-13(10)19-9-18-12(7-15)14(19)8-16/h3-6,9,11H,2,17H2,1H3
InChIKeyDNUCIIDNLVPHCF-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.03
Rot. Bonds3

About 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile

1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile (PubChem CID 112678375) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile
PubChem CID112678375
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile
SMILESCCC(N)c1ccccc1-n1cnc(C#N)c1C#N
InChIInChI=1S/C14H13N5/c1-2-11(17)10-5-3-4-6-13(10)19-9-18-12(7-15)14(19)8-16/h3-6,9,11H,2,17H2,1H3
InChIKeyDNUCIIDNLVPHCF-UHFFFAOYSA-N
XLogP2.03
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[2-(4,5-dimethylimidazol-1-yl)phenyl]propan-1-amine
CID 103959144
1-[6-[(1R)-1-aminopropyl]-3-pyridinyl]imidazole-4,5-dicarbonitrile
CID 103940293
1-[6-[(1S)-1-aminopropyl]-3-pyridinyl]imidazole-4,5-dicarbonitrile
CID 103940288
1-(2-cyanophenyl)imidazole-4,5-dicarbonitrile
CID 112595092
1-[2-(propylaminomethyl)phenyl]imidazole-4,5-dicarbonitrile
CID 115944844
(1S)-1-[2-(2-methylimidazol-1-yl)phenyl]propan-1-amine
CID 103959121
(1S)-1-[2-(2-ethylimidazol-1-yl)phenyl]propan-1-amine
CID 113358871
1-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595783
1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile
CID 113355659
1-[2-(3-methylpyrazol-1-yl)phenyl]propan-1-amine
CID 112678344
2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595307
1-cinnolin-4-ylimidazole-4,5-dicarbonitrile
CID 112595843

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile (CID 112678375) is 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile is CCC(N)c1ccccc1-n1cnc(C#N)c1C#N.
What is the InChIKey of 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile?
The InChIKey is DNUCIIDNLVPHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-2-11(17)10-5-3-4-6-13(10)19-9-18-12(7-15)14(19)8-16/h3-6,9,11H,2,17H2,1H3.
What are the key properties of 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile?
1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112678375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).