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

C16H19BrCl2N2 — CID 54592364

IUPAC(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride
SMILESCN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.Cl.Cl
InChIInChI=1S/C16H17BrN2.2ClH/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/b16-9+;;
InChIKeyCXGURXWCQYHDIR-NENXIMLWSA-N
MW390.15 g/mol
LogP4.68
Rot. Bonds4

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

(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride (PubChem CID 54592364) has the molecular formula C16H19BrCl2N2 and a molecular weight of 390.15 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride
PubChem CID54592364
Molecular FormulaC16H19BrCl2N2
Molecular Weight390.15 g/mol
Exact Mass388.01
IUPAC Name(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride
SMILESCN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.Cl.Cl
InChIInChI=1S/C16H17BrN2.2ClH/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/b16-9+;;
InChIKeyCXGURXWCQYHDIR-NENXIMLWSA-N
XLogP4.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.15
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(4-fluorophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 12717111
(Z)-3-(4-iodophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 11291351
2-[4-[(E)-3-(dimethylamino)-1-pyridin-3-ylprop-1-enyl]phenyl]ethanol
CID 170887479
N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid
CID 58600544
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
CID 126483479
4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid
CID 70546389
(Z)-3-(4-fluorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine;hydrochloride
CID 21116502
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
(Z)-3-(4-chlorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 20838904
(E)-3-(4-fluorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 6538063
(E)-5-(4-fluorophenyl)-5-pyridin-3-ylpent-4-en-1-ol
CID 15087804
(Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine
CID 13191801

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride?
The IUPAC name of (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride (CID 54592364) is (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride?
The canonical SMILES for (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride is CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.Cl.Cl.
What is the InChIKey of (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride?
The InChIKey is CXGURXWCQYHDIR-NENXIMLWSA-N. The full InChI is InChI=1S/C16H17BrN2.2ClH/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/b16-9+;;.
What are the key properties of (E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride?
(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride has a molecular weight of 390.15 g/mol, XLogP of 4.68, 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;dihydrochloride is sourced from PubChem (CID 54592364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).