1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine

C13H20N5+ — CID 90022369

IUPAC1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
SMILESC[n+]1ccn(CCCNc2ccc(N)cc2N)c1
InChIInChI=1S/C13H20N5/c1-17-7-8-18(10-17)6-2-5-16-13-4-3-11(14)9-12(13)15/h3-4,7-10,16H,2,5-6,14-15H2,1H3/q+1
InChIKeyNEXUBZQUMKJFHG-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.98
Rot. Bonds5

About 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine

1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine (PubChem CID 90022369) has the molecular formula C13H20N5+ and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
PubChem CID90022369
Molecular FormulaC13H20N5+
Molecular Weight246.34 g/mol
Exact Mass246.17
IUPAC Name1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
SMILESC[n+]1ccn(CCCNc2ccc(N)cc2N)c1
InChIInChI=1S/C13H20N5/c1-17-7-8-18(10-17)6-2-5-16-13-4-3-11(14)9-12(13)15/h3-4,7-10,16H,2,5-6,14-15H2,1H3/q+1
InChIKeyNEXUBZQUMKJFHG-UHFFFAOYSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine 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

2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840635
4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840261
2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 135141333
4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
CID 158797248
1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine
CID 164917837
1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid
CID 19357418
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
CID 139254848
2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 155329457
4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol
CID 89451678
hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate
CID 18769524
6-(2,4-diaminoanilino)hexan-1-ol
CID 143590092
3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 18413426

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine?
The IUPAC name of 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine (CID 90022369) is 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine?
The canonical SMILES for 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine is C[n+]1ccn(CCCNc2ccc(N)cc2N)c1.
What is the InChIKey of 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine?
The InChIKey is NEXUBZQUMKJFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N5/c1-17-7-8-18(10-17)6-2-5-16-13-4-3-11(14)9-12(13)15/h3-4,7-10,16H,2,5-6,14-15H2,1H3/q+1.
What are the key properties of 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine?
1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine has a molecular weight of 246.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine is sourced from PubChem (CID 90022369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).