[1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide

C13H17BrN2 — CID 139083853

IUPAC[1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide
SMILESCN(C)C(C#Cc1ccccc1)=[N+](C)C.[Br-]
InChIInChI=1S/C13H17N2.BrH/c1-14(2)13(15(3)4)11-10-12-8-6-5-7-9-12;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyHAEFBGGQFHUNFV-UHFFFAOYSA-M
MW281.20 g/mol
LogP-1.73
Rot. Bonds

About [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide

[1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide (PubChem CID 139083853) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide
PubChem CID139083853
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name[1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide
SMILESCN(C)C(C#Cc1ccccc1)=[N+](C)C.[Br-]
InChIInChI=1S/C13H17N2.BrH/c1-14(2)13(15(3)4)11-10-12-8-6-5-7-9-12;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyHAEFBGGQFHUNFV-UHFFFAOYSA-M
XLogP-1.73
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Formamidine, N,N-dimethyl-N'-phenethyl-
CID 27487
N,N-Dimethyl-N'-(2-phenylethyl)ethanimidamide
CID 3046294
N,N-Dimethyl-N'-(1-methyl-2-phenylethyl)ethanimidamide
CID 3046297
N,N-dimethyl-2-phenylethynamine
CID 11768703
N'-Benzyl-N,N-dimethyl-acetamidine
CID 525276
N~1~,N~1~,N'~1~,N'~1~,N''~1~,N''~1~-Hexamethyl-3-phenylprop-2-yne-1,1,1-triamine
CID 8063347
Trimethyl(3-phenyl-2-propynyl)ammonium bromide
CID 12757318
Dimethyl-[1-[[methylselanyl(phenyl)methylidene]amino]ethylidene]azanium iodide
CID 15896430
3-phenyl-N,N'-di(propan-2-yl)prop-2-ynimidamide
CID 101770473
[1-(Dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium
CID 102417246
Methyl(3-phenylprop-2-ynyl)cyanamide
CID 139230519
1,1,3,3-Tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823171

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide?
The IUPAC name of [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide (CID 139083853) is [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide.
What is the SMILES notation for [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide?
The canonical SMILES for [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide is CN(C)C(C#Cc1ccccc1)=[N+](C)C.[Br-].
What is the InChIKey of [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide?
The InChIKey is HAEFBGGQFHUNFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2.BrH/c1-14(2)13(15(3)4)11-10-12-8-6-5-7-9-12;/h5-9H,1-4H3;1H/q+1;/p-1.
What are the key properties of [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide?
[1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide has a molecular weight of 281.20 g/mol, XLogP of -1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-3-phenylprop-2-ynylidene]-dimethylazanium bromide is sourced from PubChem (CID 139083853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).