Basic information
- CAS
56775-89-4- Standard SMILES
CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1- InChIKey
OYPPVKRFBIWMSX-CXUHLZMHSA-N- Molecular formula
- C16H17BrN2
- Average molar mass
- 317.22 g/mol
- Monoisotopic mass
- 316.05751
Names & identifiers
- Preferred name
- (2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
- IUPAC
- (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
- English name
- (E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridyl)-2-propen-1-amine
- Molecular formula
- C16H17BrN2
- Molecular weight
- 317.22
Names & synonyms
56775-89-4(2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amineRefChem:206448Zimelidine (E-isomer)Zimelidine dihydrochloride monohydrateZimelidine (Z-isomer)MLS002154197SMR001233484Tocris-1767Lopac-Z-101Prestwick3_000092BSPBio_000044
Show more names
A-23140(E)-Zimeldine(E)-Zimelidine(E)-3-(4-Bromophenyl)-3-(3-pyridyl)-N,N-dimethyl-2-propen-1-amine2-Propen-1-amine, 3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-, (2E)-
BPBio1_000050CHEMBL354646SCHEMBL11289888BDBM66978cid_24871308DTXSID001160540NCGC00014683(E)-3-(4-BROMOPHENYL)-N,N-DIMETHYL-3-(3-PYRIDYL)-2-PROPEN-1-AMINE
Database identifiers
- CAS
56775-89-4- PubChem CID
- 5458656
- DTXSID
DTXSID001160540
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 16.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 293
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 412.8 · 412.8±45.0 °C(Predicted)
- Density
- 1.286 · 1.286±0.06 g/cm3(Predicted)
- pka
- 7.91 · 7.91±0.28(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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