Basic information
- CAS
99207-33-7- Standard SMILES
C=C=CCNCCCCNCC=C=C- InChIKey
IKSQCMLJDHRWOA-UHFFFAOYSA-N- Molecular formula
- C12H20N2
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.16264865
Names & identifiers
- Preferred name
- Mdl72527
- IUPAC
- N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine
Names & synonyms
MDL72527(buta-2,3-dien-1-yl)({4-[(buta-2,3-dien-1-yl)amino]butyl})amine(buta-2,3-dien-1-yl)((4-((buta-2,3-dien-1-yl)amino)butyl))amineRefChem:81072799207-33-7MDL-72527 free baseN1,N4-Di(buta-2,3-dienyl)butane-1,4-diamineN1,N4-Di(buta-2,3-dien-1-yl)butane-1,4-diamine1,4-Butanediamine, N1,N4-di-2,3-butadien-1-yl-CHEMBL417844G28L05X0YB1,4-Butanediamine, N,N'-di-2,3-butadienyl-
Show more names
N1,N4-Bis(2,3-butadienyl)-1,4-butanediamineUNII-G28L05X0YBMDL 72527 (free base)orb1737785SCHEMBL3505002DTXSID901259716GLXC-26096BDBM50015358
Database identifiers
- CAS
99207-33-7- PubChem CID
- 4026
- DTXSID
DTXSID901259716- ChEMBL
CHEMBL417844- UNII
- G28L05X0YB
- Nikkaji
- J356.108I
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 24.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 184
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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