1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine

C13H22N2O — CID 155058563

IUPAC1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine
SMILESC=C=CCCOCCC(=C)NCCC(=C)N
InChIInChI=1S/C13H22N2O/c1-4-5-6-10-16-11-8-13(3)15-9-7-12(2)14/h5,15H,1-3,6-11,14H2
InChIKeyPCOXPLLRDITJOG-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.09
Rot. Bonds10

About 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine

1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine (PubChem CID 155058563) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine
PubChem CID155058563
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine
SMILESC=C=CCCOCCC(=C)NCCC(=C)N
InChIInChI=1S/C13H22N2O/c1-4-5-6-10-16-11-8-13(3)15-9-7-12(2)14/h5,15H,1-3,6-11,14H2
InChIKeyPCOXPLLRDITJOG-UHFFFAOYSA-N
XLogP2.09
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-N-(3-fluorobut-3-enyl)but-1-en-2-amine
CID 154676682
2-N,4-N-bis(3-ethenoxypropyl)penta-1,4-diene-2,4-diamine
CID 89325509
N-(3-methoxypropyl)but-1-en-2-amine
CID 90245952
ethane;1-N-(4-ethoxybut-1-en-2-yl)-3-N-methylbut-3-ene-1,3-diamine;molecular hydrogen;tungsten
CID 154676670
ethane;1-N-(4-ethoxybut-1-en-2-yl)but-3-ene-1,3-diamine;tungsten
CID 154676679
4-ethoxy-N-(3-fluorobut-3-enyl)but-1-en-2-amine;tungsten
CID 154676681
CID 154676694
CID 154676694
1-N-[4-(2-aminoethoxy)but-1-en-2-yl]-3-N-methylbut-3-ene-1,3-diamine
CID 154676710
CID 154676718
CID 154676718
3-N-methyl-1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine
CID 155058408
1-N-(4-ethoxybut-1-en-2-yl)-3-N-methylbut-3-ene-1,3-diamine;molecular hydrogen;tungsten
CID 156649569
ethane;4-propoxy-N-propylbut-1-en-2-amine
CID 156737122

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine?
The IUPAC name of 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine (CID 155058563) is 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine.
What is the SMILES notation for 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine?
The canonical SMILES for 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine is C=C=CCCOCCC(=C)NCCC(=C)N.
What is the InChIKey of 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine?
The InChIKey is PCOXPLLRDITJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-5-6-10-16-11-8-13(3)15-9-7-12(2)14/h5,15H,1-3,6-11,14H2.
What are the key properties of 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine?
1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine is sourced from PubChem (CID 155058563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).