N-buta-1,3-dien-2-ylbutan-2-imine

C8H13N — CID 123775878

IUPACN-buta-1,3-dien-2-ylbutan-2-imine
SMILESC=CC(=C)/N=C(\C)CC
InChIInChI=1S/C8H13N/c1-5-7(3)9-8(4)6-2/h5H,1,3,6H2,2,4H3/b9-8+
InChIKeyMJNRMVGJBZPLQZ-CMDGGOBGSA-N
MW123.20 g/mol
LogP2.56
Rot. Bonds3

About N-buta-1,3-dien-2-ylbutan-2-imine

N-buta-1,3-dien-2-ylbutan-2-imine (PubChem CID 123775878) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is N-buta-1,3-dien-2-ylbutan-2-imine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-ylbutan-2-imine
PubChem CID123775878
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC NameN-buta-1,3-dien-2-ylbutan-2-imine
SMILESC=CC(=C)/N=C(\C)CC
InChIInChI=1S/C8H13N/c1-5-7(3)9-8(4)6-2/h5H,1,3,6H2,2,4H3/b9-8+
InChIKeyMJNRMVGJBZPLQZ-CMDGGOBGSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-buta-1,3-dien-2-ylbutan-2-imine 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 N-buta-1,3-dien-2-ylbutan-2-imine?
The IUPAC name of N-buta-1,3-dien-2-ylbutan-2-imine (CID 123775878) is N-buta-1,3-dien-2-ylbutan-2-imine.
What is the SMILES notation for N-buta-1,3-dien-2-ylbutan-2-imine?
The canonical SMILES for N-buta-1,3-dien-2-ylbutan-2-imine is C=CC(=C)/N=C(\C)CC.
What is the InChIKey of N-buta-1,3-dien-2-ylbutan-2-imine?
The InChIKey is MJNRMVGJBZPLQZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13N/c1-5-7(3)9-8(4)6-2/h5H,1,3,6H2,2,4H3/b9-8+.
What are the key properties of N-buta-1,3-dien-2-ylbutan-2-imine?
N-buta-1,3-dien-2-ylbutan-2-imine has a molecular weight of 123.20 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-ylbutan-2-imine is sourced from PubChem (CID 123775878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).