1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine

C9H16N4 — CID 66118161

IUPAC1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNC(CN)c1cncn1C
InChIInChI=1S/C9H16N4/c1-3-4-12-8(5-10)9-6-11-7-13(9)2/h3,6-8,12H,1,4-5,10H2,2H3
InChIKeyKYKWBZJKMXFBCS-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.20
Rot. Bonds5

About 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine

1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine (PubChem CID 66118161) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine
PubChem CID66118161
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNC(CN)c1cncn1C
InChIInChI=1S/C9H16N4/c1-3-4-12-8(5-10)9-6-11-7-13(9)2/h3,6-8,12H,1,4-5,10H2,2H3
InChIKeyKYKWBZJKMXFBCS-UHFFFAOYSA-N
XLogP0.20
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine?
The IUPAC name of 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine (CID 66118161) is 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine.
What is the SMILES notation for 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine?
The canonical SMILES for 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine is C=CCNC(CN)c1cncn1C.
What is the InChIKey of 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine?
The InChIKey is KYKWBZJKMXFBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-3-4-12-8(5-10)9-6-11-7-13(9)2/h3,6-8,12H,1,4-5,10H2,2H3.
What are the key properties of 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine?
1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine has a molecular weight of 180.25 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-4-yl)-N-prop-2-enylethane-1,2-diamine is sourced from PubChem (CID 66118161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).