1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile

C13H11N5 — CID 113355659

IUPAC1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile
SMILESC[C@@H](N)c1ccc(-n2cnc(C#N)c2C#N)cc1
InChIInChI=1S/C13H11N5/c1-9(16)10-2-4-11(5-3-10)18-8-17-12(6-14)13(18)7-15/h2-5,8-9H,16H2,1H3/t9-/m1/s1
InChIKeyNAZCZQLUVLFNDR-SECBINFHSA-N
MW237.27 g/mol
LogP1.64
Rot. Bonds2

About 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile

1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile (PubChem CID 113355659) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile
PubChem CID113355659
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile
SMILESC[C@@H](N)c1ccc(-n2cnc(C#N)c2C#N)cc1
InChIInChI=1S/C13H11N5/c1-9(16)10-2-4-11(5-3-10)18-8-17-12(6-14)13(18)7-15/h2-5,8-9H,16H2,1H3/t9-/m1/s1
InChIKeyNAZCZQLUVLFNDR-SECBINFHSA-N
XLogP1.64
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile (CID 113355659) is 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile is C[C@@H](N)c1ccc(-n2cnc(C#N)c2C#N)cc1.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile?
The InChIKey is NAZCZQLUVLFNDR-SECBINFHSA-N. The full InChI is InChI=1S/C13H11N5/c1-9(16)10-2-4-11(5-3-10)18-8-17-12(6-14)13(18)7-15/h2-5,8-9H,16H2,1H3/t9-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile?
1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile has a molecular weight of 237.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 113355659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).