1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone

C12H15NO — CID 116589872

IUPAC1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1ccccc1C
InChIInChI=1S/C12H15NO/c1-3-8-13-9-12(14)11-7-5-4-6-10(11)2/h3-7,13H,1,8-9H2,2H3
InChIKeyBIYLWVMJRMDGJA-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.95
Rot. Bonds5

About 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone

1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone (PubChem CID 116589872) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone
PubChem CID116589872
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1ccccc1C
InChIInChI=1S/C12H15NO/c1-3-8-13-9-12(14)11-7-5-4-6-10(11)2/h3-7,13H,1,8-9H2,2H3
InChIKeyBIYLWVMJRMDGJA-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone 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

1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone
CID 70442143
1-(2-methoxy-3,4-dimethylphenyl)-2-(prop-2-enylamino)ethanone
CID 103434889
N-[(1R)-1-(2-methylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81379898
3-(2-methylphenyl)-3-oxopropanal
CID 15648082
1-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 107129792
1-(2,4-difluorophenyl)-2-(prop-2-enylamino)ethanone
CID 116589743
(4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione
CID 144550395
2-methyl-N-[3-oxo-3-(prop-2-enylamino)propyl]benzamide
CID 9076728
1-(4-amino-3-pyridinyl)-2-(prop-2-enylamino)ethanone
CID 116589674
1-(4-fluorophenyl)-2-(prop-2-enylamino)ethanone
CID 15982679
2-methylidene-1-(2-methylphenyl)pent-4-en-1-one
CID 160526359
1,2-bis(2-methylphenyl)ethanone
CID 11345119

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone (CID 116589872) is 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone?
The InChIKey is BIYLWVMJRMDGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-8-13-9-12(14)11-7-5-4-6-10(11)2/h3-7,13H,1,8-9H2,2H3.
What are the key properties of 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone?
1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone has a molecular weight of 189.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 116589872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).