3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine

C9H13N3 — CID 89214019

IUPAC3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine
SMILESC=NC(=C)C(=C)/N=C(\C)C(=C)N
InChIInChI=1S/C9H13N3/c1-6(10)7(2)12-9(4)8(3)11-5/h1,3-5,10H2,2H3/b12-7+
InChIKeyWVAMRUNEJCRDDH-KPKJPENVSA-N
MW163.22 g/mol
LogP1.65
Rot. Bonds4

About 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine

3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine (PubChem CID 89214019) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine.

Molecular Properties

Compound Name3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine
PubChem CID89214019
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine
SMILESC=NC(=C)C(=C)/N=C(\C)C(=C)N
InChIInChI=1S/C9H13N3/c1-6(10)7(2)12-9(4)8(3)11-5/h1,3-5,10H2,2H3/b12-7+
InChIKeyWVAMRUNEJCRDDH-KPKJPENVSA-N
XLogP1.65
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-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 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine?
The IUPAC name of 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine (CID 89214019) is 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine.
What is the SMILES notation for 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine?
The canonical SMILES for 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine is C=NC(=C)C(=C)/N=C(\C)C(=C)N.
What is the InChIKey of 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine?
The InChIKey is WVAMRUNEJCRDDH-KPKJPENVSA-N. The full InChI is InChI=1S/C9H13N3/c1-6(10)7(2)12-9(4)8(3)11-5/h1,3-5,10H2,2H3/b12-7+.
What are the key properties of 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine?
3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine has a molecular weight of 163.22 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine is sourced from PubChem (CID 89214019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).