(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride

C16H21BrCl2N2O — CID 6604565

IUPAC(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride
SMILESCN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O
InChIInChI=1S/C16H17BrN2.2ClH.H2O/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;;/h3-10,12H,11H2,1-2H3;2*1H;1H2/b16-9+;;;
InChIKeyWFUAVXYXJOQWAZ-FCVRRRHYSA-N
MW408.17 g/mol
LogP3.86
Rot. Bonds4

About (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride

(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride (PubChem CID 6604565) has the molecular formula C16H21BrCl2N2O and a molecular weight of 408.17 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride
PubChem CID6604565
Molecular FormulaC16H21BrCl2N2O
Molecular Weight408.17 g/mol
Exact Mass406.02
IUPAC Name(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride
SMILESCN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O
InChIInChI=1S/C16H17BrN2.2ClH.H2O/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;;/h3-10,12H,11H2,1-2H3;2*1H;1H2/b16-9+;;;
InChIKeyWFUAVXYXJOQWAZ-FCVRRRHYSA-N
XLogP3.86
TPSA47.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride?
The IUPAC name of (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride (CID 6604565) is (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride?
The canonical SMILES for (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride is CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O.
What is the InChIKey of (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride?
The InChIKey is WFUAVXYXJOQWAZ-FCVRRRHYSA-N. The full InChI is InChI=1S/C16H17BrN2.2ClH.H2O/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;;/h3-10,12H,11H2,1-2H3;2*1H;1H2/b16-9+;;;.
What are the key properties of (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride?
(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride has a molecular weight of 408.17 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride is sourced from PubChem (CID 6604565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).