(2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile

C12H15N5 — CID 89215846

IUPAC(2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile
SMILESC=C(CN)/C(C#N)=C(/N)N(N)c1ccccc1
InChIInChI=1S/C12H15N5/c1-9(7-13)11(8-14)12(15)17(16)10-5-3-2-4-6-10/h2-6H,1,7,13,15-16H2/b12-11-
InChIKeyYYKPOSYXYRIILY-QXMHVHEDSA-N
MW229.29 g/mol
LogP0.58
Rot. Bonds4

About (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile

(2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile (PubChem CID 89215846) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile.

Molecular Properties

Compound Name(2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile
PubChem CID89215846
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name(2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile
SMILESC=C(CN)/C(C#N)=C(/N)N(N)c1ccccc1
InChIInChI=1S/C12H15N5/c1-9(7-13)11(8-14)12(15)17(16)10-5-3-2-4-6-10/h2-6H,1,7,13,15-16H2/b12-11-
InChIKeyYYKPOSYXYRIILY-QXMHVHEDSA-N
XLogP0.58
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile 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 (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile?
The IUPAC name of (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile (CID 89215846) is (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile.
What is the SMILES notation for (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile?
The canonical SMILES for (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile is C=C(CN)/C(C#N)=C(/N)N(N)c1ccccc1.
What is the InChIKey of (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile?
The InChIKey is YYKPOSYXYRIILY-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H15N5/c1-9(7-13)11(8-14)12(15)17(16)10-5-3-2-4-6-10/h2-6H,1,7,13,15-16H2/b12-11-.
What are the key properties of (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile?
(2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile has a molecular weight of 229.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[amino-(N-aminoanilino)methylidene]-3-(aminomethyl)but-3-enenitrile is sourced from PubChem (CID 89215846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).