4-isocyanobut-3-yn-1-amine

C5H6N2 — CID 59780150

IUPAC4-isocyanobut-3-yn-1-amine
SMILES[C-]#[N+]C#CCCN
InChIInChI=1S/C5H6N2/c1-7-5-3-2-4-6/h2,4,6H2
InChIKeyITMNVYLVSMTROP-UHFFFAOYSA-N
MW94.12 g/mol
LogP0.22
Rot. Bonds1

About 4-isocyanobut-3-yn-1-amine

4-isocyanobut-3-yn-1-amine (PubChem CID 59780150) has the molecular formula C5H6N2 and a molecular weight of 94.12 g/mol. Its IUPAC name is 4-isocyanobut-3-yn-1-amine.

Molecular Properties

Compound Name4-isocyanobut-3-yn-1-amine
PubChem CID59780150
Molecular FormulaC5H6N2
Molecular Weight94.12 g/mol
Exact Mass94.05
IUPAC Name4-isocyanobut-3-yn-1-amine
SMILES[C-]#[N+]C#CCCN
InChIInChI=1S/C5H6N2/c1-7-5-3-2-4-6/h2,4,6H2
InChIKeyITMNVYLVSMTROP-UHFFFAOYSA-N
XLogP0.22
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.12
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-isocyanobut-3-yn-1-amine 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 4-isocyanobut-3-yn-1-amine?
The IUPAC name of 4-isocyanobut-3-yn-1-amine (CID 59780150) is 4-isocyanobut-3-yn-1-amine.
What is the SMILES notation for 4-isocyanobut-3-yn-1-amine?
The canonical SMILES for 4-isocyanobut-3-yn-1-amine is [C-]#[N+]C#CCCN.
What is the InChIKey of 4-isocyanobut-3-yn-1-amine?
The InChIKey is ITMNVYLVSMTROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2/c1-7-5-3-2-4-6/h2,4,6H2.
What are the key properties of 4-isocyanobut-3-yn-1-amine?
4-isocyanobut-3-yn-1-amine has a molecular weight of 94.12 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanobut-3-yn-1-amine is sourced from PubChem (CID 59780150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).