1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine

C7H14N2 — CID 167296665

IUPAC1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine
SMILESC=C/C=C\NCC(C)N
InChIInChI=1S/C7H14N2/c1-3-4-5-9-6-7(2)8/h3-5,7,9H,1,6,8H2,2H3/b5-4-
InChIKeyLLVZOKUMABJQFK-PLNGDYQASA-N
MW126.20 g/mol
LogP0.62
Rot. Bonds4

About 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine

1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine (PubChem CID 167296665) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine
PubChem CID167296665
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine
SMILESC=C/C=C\NCC(C)N
InChIInChI=1S/C7H14N2/c1-3-4-5-9-6-7(2)8/h3-5,7,9H,1,6,8H2,2H3/b5-4-
InChIKeyLLVZOKUMABJQFK-PLNGDYQASA-N
XLogP0.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine 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 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine?
The IUPAC name of 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine (CID 167296665) is 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine is C=C/C=C\NCC(C)N.
What is the InChIKey of 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine?
The InChIKey is LLVZOKUMABJQFK-PLNGDYQASA-N. The full InChI is InChI=1S/C7H14N2/c1-3-4-5-9-6-7(2)8/h3-5,7,9H,1,6,8H2,2H3/b5-4-.
What are the key properties of 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine?
1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine has a molecular weight of 126.20 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine is sourced from PubChem (CID 167296665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).