2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium

C13H15BrN+ — CID 118987166

IUPAC2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)c1cccc(Br)c1
InChIInChI=1S/C13H14BrN/c1-4-8-15(3)10-11(2)12-6-5-7-13(14)9-12/h1,5-7,9H,2,8,10H2,3H3/p+1
InChIKeyOBQSXOIDEJKMAN-UHFFFAOYSA-O
MW265.17 g/mol
LogP1.61
Rot. Bonds4

About 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium

2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium (PubChem CID 118987166) has the molecular formula C13H15BrN+ and a molecular weight of 265.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium
PubChem CID118987166
Molecular FormulaC13H15BrN+
Molecular Weight265.17 g/mol
Exact Mass264.04
IUPAC Name2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)c1cccc(Br)c1
InChIInChI=1S/C13H14BrN/c1-4-8-15(3)10-11(2)12-6-5-7-13(14)9-12/h1,5-7,9H,2,8,10H2,3H3/p+1
InChIKeyOBQSXOIDEJKMAN-UHFFFAOYSA-O
XLogP1.61
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(3-fluoroprop-1-en-2-yl)benzene
CID 138039782
1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene
CID 12832761
1-bromo-3-(3-phenylprop-1-en-2-yl)benzene
CID 174355940
2-benzylprop-2-enyl-methyl-prop-2-ynylazanium
CID 144859393
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
CID 137396566
3-(3-bromophenyl)pentan-3-ol
CID 57443482
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-[[2,3-bis[bis(3-bromophenyl)methylidene]cyclopropylidene]-(3-bromophenyl)methyl]-3-bromobenzene
CID 15456668
3-bromobenzoic acid;ethane
CID 143530590

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium?
The IUPAC name of 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium (CID 118987166) is 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium.
What is the SMILES notation for 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium?
The canonical SMILES for 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium is C#CC[NH+](C)CC(=C)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium?
The InChIKey is OBQSXOIDEJKMAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14BrN/c1-4-8-15(3)10-11(2)12-6-5-7-13(14)9-12/h1,5-7,9H,2,8,10H2,3H3/p+1.
What are the key properties of 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium?
2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium has a molecular weight of 265.17 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium is sourced from PubChem (CID 118987166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).