3-(2-ethenyl-4-methylanilino)propanal

C12H15NO — CID 144935511

IUPAC3-(2-ethenyl-4-methylanilino)propanal
SMILESC=Cc1cc(C)ccc1NCCC=O
InChIInChI=1S/C12H15NO/c1-3-11-9-10(2)5-6-12(11)13-7-4-8-14/h3,5-6,8-9,13H,1,4,7H2,2H3
InChIKeyAKBBLBQYBLSFKM-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.64
Rot. Bonds5

About 3-(2-ethenyl-4-methylanilino)propanal

3-(2-ethenyl-4-methylanilino)propanal (PubChem CID 144935511) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(2-ethenyl-4-methylanilino)propanal.

Molecular Properties

Compound Name3-(2-ethenyl-4-methylanilino)propanal
PubChem CID144935511
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-(2-ethenyl-4-methylanilino)propanal
SMILESC=Cc1cc(C)ccc1NCCC=O
InChIInChI=1S/C12H15NO/c1-3-11-9-10(2)5-6-12(11)13-7-4-8-14/h3,5-6,8-9,13H,1,4,7H2,2H3
InChIKeyAKBBLBQYBLSFKM-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-4-methylanilino)propanal?
The IUPAC name of 3-(2-ethenyl-4-methylanilino)propanal (CID 144935511) is 3-(2-ethenyl-4-methylanilino)propanal.
What is the SMILES notation for 3-(2-ethenyl-4-methylanilino)propanal?
The canonical SMILES for 3-(2-ethenyl-4-methylanilino)propanal is C=Cc1cc(C)ccc1NCCC=O.
What is the InChIKey of 3-(2-ethenyl-4-methylanilino)propanal?
The InChIKey is AKBBLBQYBLSFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-11-9-10(2)5-6-12(11)13-7-4-8-14/h3,5-6,8-9,13H,1,4,7H2,2H3.
What are the key properties of 3-(2-ethenyl-4-methylanilino)propanal?
3-(2-ethenyl-4-methylanilino)propanal has a molecular weight of 189.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-4-methylanilino)propanal is sourced from PubChem (CID 144935511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).