(1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine

C13H17BrN2 — CID 12828939

IUPAC(1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine
SMILESCCN(/C=C/C=C/c1ccc(Br)cn1)CC
InChIInChI=1S/C13H17BrN2/c1-3-16(4-2)10-6-5-7-13-9-8-12(14)11-15-13/h5-11H,3-4H2,1-2H3/b7-5+,10-6+
InChIKeyASXSWXJVQGTPFI-YLNKAEQOSA-N
MW281.20 g/mol
LogP3.71
Rot. Bonds5

About (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine

(1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine (PubChem CID 12828939) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine
PubChem CID12828939
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name(1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine
SMILESCCN(/C=C/C=C/c1ccc(Br)cn1)CC
InChIInChI=1S/C13H17BrN2/c1-3-16(4-2)10-6-5-7-13-9-8-12(14)11-15-13/h5-11H,3-4H2,1-2H3/b7-5+,10-6+
InChIKeyASXSWXJVQGTPFI-YLNKAEQOSA-N
XLogP3.71
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine with MolForge

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Related Compounds

[(Z)-2-(5-bromo-2-pyridinyl)ethenyl]-trimethylsilane
CID 131859880
5-bromo-2-(3-bromoprop-1-enyl)pyridine
CID 169476449
5-bromo-N-(2-chloroethyl)-N-ethylpyridin-2-amine
CID 63392030
5-bromo-N-(2-chloroethyl)-N-ethylpyridine-2-carboxamide
CID 63395409
methyl (E)-5-(5-bromo-2-pyridinyl)pent-4-enoate
CID 142133740
ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
CID 170618956
1-(5-bromo-2-pyridinyl)-N-[(1-methylcyclopropyl)methyl]methanimine
CID 163573149
(5-bromo-2-pyridinyl)-trimethylstannane
CID 11151376
5-bromo-N-cyclopropyl-N-ethylpyridine-2-carboxamide
CID 62953692
2-(azetidin-3-ylidenemethyl)-5-bromopyridine
CID 104813673
2,5-dibromopyridine;ethane
CID 90871570
5-bromo-2-methoxypyridine
CID 2734895

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine (CID 12828939) is (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine is CCN(/C=C/C=C/c1ccc(Br)cn1)CC.
What is the InChIKey of (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine?
The InChIKey is ASXSWXJVQGTPFI-YLNKAEQOSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-3-16(4-2)10-6-5-7-13-9-8-12(14)11-15-13/h5-11H,3-4H2,1-2H3/b7-5+,10-6+.
What are the key properties of (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine?
(1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine has a molecular weight of 281.20 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 12828939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).