1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile

C9H11N5 — CID 112595329

IUPAC1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile
SMILESCNCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H11N5/c1-12-3-2-4-14-7-13-8(5-10)9(14)6-11/h7,12H,2-4H2,1H3
InChIKeyYSNMPKOIVDLPAR-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.24
Rot. Bonds4

About 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile

1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595329) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile
PubChem CID112595329
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile
SMILESCNCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H11N5/c1-12-3-2-4-14-7-13-8(5-10)9(14)6-11/h7,12H,2-4H2,1H3
InChIKeyYSNMPKOIVDLPAR-UHFFFAOYSA-N
XLogP0.24
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(cyclopropylamino)propyl]imidazole-4,5-dicarbonitrile
CID 112595336
1-nonylimidazole-4,5-dicarbonitrile
CID 112595489
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
CID 75508781
1-[2-(dimethylamino)ethyl]imidazole-4,5-dicarbonitrile
CID 112595521
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008
1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile
CID 112595359
1-hept-6-enylimidazole-4,5-dicarbonitrile
CID 107010176
4-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbutanamide
CID 112595697
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
CID 112595254
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile (CID 112595329) is 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile is CNCCCn1cnc(C#N)c1C#N.
What is the InChIKey of 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile?
The InChIKey is YSNMPKOIVDLPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5/c1-12-3-2-4-14-7-13-8(5-10)9(14)6-11/h7,12H,2-4H2,1H3.
What are the key properties of 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile?
1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile has a molecular weight of 189.22 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).