2-methyl-4-(methylamino)-5-propanoylbenzaldehyde

C12H15NO2 — CID 142602755

IUPAC2-methyl-4-(methylamino)-5-propanoylbenzaldehyde
SMILESCCC(=O)c1cc(C=O)c(C)cc1NC
InChIInChI=1S/C12H15NO2/c1-4-12(15)10-6-9(7-14)8(2)5-11(10)13-3/h5-7,13H,4H2,1-3H3
InChIKeyZGKARLAPLQDWEM-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.44
Rot. Bonds4

About 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde

2-methyl-4-(methylamino)-5-propanoylbenzaldehyde (PubChem CID 142602755) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(methylamino)-5-propanoylbenzaldehyde
PubChem CID142602755
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-methyl-4-(methylamino)-5-propanoylbenzaldehyde
SMILESCCC(=O)c1cc(C=O)c(C)cc1NC
InChIInChI=1S/C12H15NO2/c1-4-12(15)10-6-9(7-14)8(2)5-11(10)13-3/h5-7,13H,4H2,1-3H3
InChIKeyZGKARLAPLQDWEM-UHFFFAOYSA-N
XLogP2.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde?
The IUPAC name of 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde (CID 142602755) is 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde.
What is the SMILES notation for 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde?
The canonical SMILES for 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde is CCC(=O)c1cc(C=O)c(C)cc1NC.
What is the InChIKey of 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde?
The InChIKey is ZGKARLAPLQDWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-12(15)10-6-9(7-14)8(2)5-11(10)13-3/h5-7,13H,4H2,1-3H3.
What are the key properties of 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde?
2-methyl-4-(methylamino)-5-propanoylbenzaldehyde has a molecular weight of 205.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methylamino)-5-propanoylbenzaldehyde is sourced from PubChem (CID 142602755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).