3-(3-methylimidazol-4-yl)prop-2-yn-1-amine

C7H9N3 — CID 122241864

IUPAC3-(3-methylimidazol-4-yl)prop-2-yn-1-amine
SMILESCn1cncc1C#CCN
InChIInChI=1S/C7H9N3/c1-10-6-9-5-7(10)3-2-4-8/h5-6H,4,8H2,1H3
InChIKeyQTQCLEUXHOQSDP-UHFFFAOYSA-N
MW135.17 g/mol
LogP-0.27
Rot. Bonds

About 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine

3-(3-methylimidazol-4-yl)prop-2-yn-1-amine (PubChem CID 122241864) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(3-methylimidazol-4-yl)prop-2-yn-1-amine
PubChem CID122241864
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name3-(3-methylimidazol-4-yl)prop-2-yn-1-amine
SMILESCn1cncc1C#CCN
InChIInChI=1S/C7H9N3/c1-10-6-9-5-7(10)3-2-4-8/h5-6H,4,8H2,1H3
InChIKeyQTQCLEUXHOQSDP-UHFFFAOYSA-N
XLogP-0.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine?
The IUPAC name of 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine (CID 122241864) is 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine?
The canonical SMILES for 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine is Cn1cncc1C#CCN.
What is the InChIKey of 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine?
The InChIKey is QTQCLEUXHOQSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-10-6-9-5-7(10)3-2-4-8/h5-6H,4,8H2,1H3.
What are the key properties of 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine?
3-(3-methylimidazol-4-yl)prop-2-yn-1-amine has a molecular weight of 135.17 g/mol, XLogP of -0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-4-yl)prop-2-yn-1-amine is sourced from PubChem (CID 122241864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).