dimethyl-phenyl-prop-2-enylazanium acetate

C13H19NO2 — CID 163299639

IUPACdimethyl-phenyl-prop-2-enylazanium acetate
SMILESC=CC[N+](C)(C)c1ccccc1.CC(=O)[O-]
InChIInChI=1S/C11H16N.C2H4O2/c1-4-10-12(2,3)11-8-6-5-7-9-11;1-2(3)4/h4-9H,1,10H2,2-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIKOSVSYKHHSKMK-UHFFFAOYSA-M
MW221.30 g/mol
LogP1.20
Rot. Bonds3

About dimethyl-phenyl-prop-2-enylazanium acetate

dimethyl-phenyl-prop-2-enylazanium acetate (PubChem CID 163299639) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is dimethyl-phenyl-prop-2-enylazanium acetate.

Molecular Properties

Compound Namedimethyl-phenyl-prop-2-enylazanium acetate
PubChem CID163299639
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namedimethyl-phenyl-prop-2-enylazanium acetate
SMILESC=CC[N+](C)(C)c1ccccc1.CC(=O)[O-]
InChIInChI=1S/C11H16N.C2H4O2/c1-4-10-12(2,3)11-8-6-5-7-9-11;1-2(3)4/h4-9H,1,10H2,2-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIKOSVSYKHHSKMK-UHFFFAOYSA-M
XLogP1.20
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl-phenyl-prop-2-enylazanium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-phenyl-prop-2-enylazanium bromide
CID 17388668
2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
CID 171375902
prop-2-enoate;trimethyl(phenyl)azanium
CID 126506580
but-3-enyl-dimethyl-phenylazanium
CID 141437462
propanoate;trimethyl(phenyl)azanium
CID 70571170
(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
CID 163299620
acetyl-ethenyl-methyl-phenylazanium
CID 67481745
2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
CID 70450706
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
(E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate
CID 146169640
oxalate;bis(trimethyl(phenyl)azanium)
CID 66900184
triphenyl(prop-2-enyl)azanium chloride
CID 68811649

Frequently Asked Questions

What is the IUPAC name of dimethyl-phenyl-prop-2-enylazanium acetate?
The IUPAC name of dimethyl-phenyl-prop-2-enylazanium acetate (CID 163299639) is dimethyl-phenyl-prop-2-enylazanium acetate.
What is the SMILES notation for dimethyl-phenyl-prop-2-enylazanium acetate?
The canonical SMILES for dimethyl-phenyl-prop-2-enylazanium acetate is C=CC[N+](C)(C)c1ccccc1.CC(=O)[O-].
What is the InChIKey of dimethyl-phenyl-prop-2-enylazanium acetate?
The InChIKey is IKOSVSYKHHSKMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N.C2H4O2/c1-4-10-12(2,3)11-8-6-5-7-9-11;1-2(3)4/h4-9H,1,10H2,2-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of dimethyl-phenyl-prop-2-enylazanium acetate?
dimethyl-phenyl-prop-2-enylazanium acetate has a molecular weight of 221.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-phenyl-prop-2-enylazanium acetate is sourced from PubChem (CID 163299639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).