2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine

C12H16N4 — CID 22013745

IUPAC2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
SMILESNc1ccccc1NCCCn1ccnc1
InChIInChI=1S/C12H16N4/c13-11-4-1-2-5-12(11)15-6-3-8-16-9-7-14-10-16/h1-2,4-5,7,9-10,15H,3,6,8,13H2
InChIKeyKJCGISCAQCJRLA-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.97
Rot. Bonds5

About 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine

2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine (PubChem CID 22013745) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
PubChem CID22013745
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
SMILESNc1ccccc1NCCCn1ccnc1
InChIInChI=1S/C12H16N4/c13-11-4-1-2-5-12(11)15-6-3-8-16-9-7-14-10-16/h1-2,4-5,7,9-10,15H,3,6,8,13H2
InChIKeyKJCGISCAQCJRLA-UHFFFAOYSA-N
XLogP1.97
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine (CID 22013745) is 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine is Nc1ccccc1NCCCn1ccnc1.
What is the InChIKey of 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine?
The InChIKey is KJCGISCAQCJRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c13-11-4-1-2-5-12(11)15-6-3-8-16-9-7-14-10-16/h1-2,4-5,7,9-10,15H,3,6,8,13H2.
What are the key properties of 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine?
2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine has a molecular weight of 216.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 22013745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).