2-benzylprop-2-enyl-methyl-prop-2-ynylazanium

C14H18N+ — CID 144859393

IUPAC2-benzylprop-2-enyl-methyl-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)Cc1ccccc1
InChIInChI=1S/C14H17N/c1-4-10-15(3)12-13(2)11-14-8-6-5-7-9-14/h1,5-9H,2,10-12H2,3H3/p+1
InChIKeyWUQVGQGAQMNDIA-UHFFFAOYSA-O
MW200.31 g/mol
LogP0.93
Rot. Bonds5

About 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium

2-benzylprop-2-enyl-methyl-prop-2-ynylazanium (PubChem CID 144859393) has the molecular formula C14H18N+ and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-benzylprop-2-enyl-methyl-prop-2-ynylazanium
PubChem CID144859393
Molecular FormulaC14H18N+
Molecular Weight200.31 g/mol
Exact Mass200.14
IUPAC Name2-benzylprop-2-enyl-methyl-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)Cc1ccccc1
InChIInChI=1S/C14H17N/c1-4-10-15(3)12-13(2)11-14-8-6-5-7-9-14/h1,5-9H,2,10-12H2,3H3/p+1
InChIKeyWUQVGQGAQMNDIA-UHFFFAOYSA-O
XLogP0.93
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-methyl-N-prop-2-ynylprop-2-en-1-amine
CID 118152238
2-methylidenebutylbenzene
CID 10964655
2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium
CID 118987166
methyl-[(2R)-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 25058167
3-benzylbut-3-en-1-ol
CID 22764430
1-(2-benzylprop-2-enyl)piperidine
CID 53360886
trimethyl(3-phenylprop-1-en-2-yl)silane
CID 530293
1-phenylbut-3-yn-2-one
CID 15412866
5-benzyl-3-methylhex-5-en-2-one
CID 59397011
N-(2-benzylprop-2-enyl)-N-methylacetamide
CID 91265277
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733560

Frequently Asked Questions

What is the IUPAC name of 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium?
The IUPAC name of 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium (CID 144859393) is 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium.
What is the SMILES notation for 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium?
The canonical SMILES for 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium is C#CC[NH+](C)CC(=C)Cc1ccccc1.
What is the InChIKey of 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium?
The InChIKey is WUQVGQGAQMNDIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N/c1-4-10-15(3)12-13(2)11-14-8-6-5-7-9-14/h1,5-9H,2,10-12H2,3H3/p+1.
What are the key properties of 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium?
2-benzylprop-2-enyl-methyl-prop-2-ynylazanium has a molecular weight of 200.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylprop-2-enyl-methyl-prop-2-ynylazanium is sourced from PubChem (CID 144859393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).