2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate

C15H21NO2 — CID 39349842

IUPAC2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate
SMILESC=CC[NH+](CC(=O)[O-])Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-4-9-16(11-15(17)18)10-13-5-7-14(8-6-13)12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H,17,18)
InChIKeyWVDABQZJSKNBFX-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.13
Rot. Bonds7

About 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate

2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate (PubChem CID 39349842) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate
PubChem CID39349842
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate
SMILESC=CC[NH+](CC(=O)[O-])Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-4-9-16(11-15(17)18)10-13-5-7-14(8-6-13)12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H,17,18)
InChIKeyWVDABQZJSKNBFX-UHFFFAOYSA-N
XLogP0.13
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide
CID 125467117
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
1-(4-propan-2-ylphenyl)pent-4-en-2-ol
CID 116659906
N'-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enyloxamide
CID 2585461
benzyl-bis(prop-2-enyl)azanium
CID 40521371
(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
CID 82086217
1-(4-propan-2-ylphenyl)pent-4-en-2-amine
CID 116660393
2-amino-N-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enylacetamide
CID 39349341
2-chloro-N-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enylacetamide
CID 39365300
1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
CID 159804080
1-(bromomethyl)-4-propan-2-ylbenzene;propanoic acid
CID 175500181

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate?
The IUPAC name of 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate (CID 39349842) is 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate.
What is the SMILES notation for 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate?
The canonical SMILES for 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate is C=CC[NH+](CC(=O)[O-])Cc1ccc(C(C)C)cc1.
What is the InChIKey of 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate?
The InChIKey is WVDABQZJSKNBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-9-16(11-15(17)18)10-13-5-7-14(8-6-13)12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H,17,18).
What are the key properties of 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate?
2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate has a molecular weight of 247.34 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylphenyl)methyl-prop-2-enylazaniumyl]acetate is sourced from PubChem (CID 39349842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).