methyl 2-[ethyl(propyl)amino]-5-formylbenzoate

C14H19NO3 — CID 145007986

IUPACmethyl 2-[ethyl(propyl)amino]-5-formylbenzoate
SMILESCCCN(CC)c1ccc(C=O)cc1C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-8-15(5-2)13-7-6-11(10-16)9-12(13)14(17)18-3/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyJKMYNELQEZCPJF-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[ethyl(propyl)amino]-5-formylbenzoate

methyl 2-[ethyl(propyl)amino]-5-formylbenzoate (PubChem CID 145007986) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[ethyl(propyl)amino]-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 2-[ethyl(propyl)amino]-5-formylbenzoate
PubChem CID145007986
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[ethyl(propyl)amino]-5-formylbenzoate
SMILESCCCN(CC)c1ccc(C=O)cc1C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-8-15(5-2)13-7-6-11(10-16)9-12(13)14(17)18-3/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyJKMYNELQEZCPJF-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxyethyl(propyl)amino]-3-methylbenzaldehyde
CID 62121260
4-formyl-2-methoxycarbonylbenzoate
CID 170985787
methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
CID 145289554
2-[ethyl(propyl)amino]-5-fluorobenzaldehyde
CID 43312974
methyl 4-formyl-2-pent-1-ynylbenzoate
CID 57443310
1-[2-[ethyl(propyl)amino]phenyl]ethanone
CID 43268854
methyl 3-ethyl-2-fluoro-5-formylbenzoate
CID 164894561
methyl 2-azido-5-formylbenzoate
CID 118695193
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
4-[3-(diethylamino)propyl-ethylamino]-3-methylbenzaldehyde
CID 102994596
ethane;methyl 4-formylbenzoate
CID 91069506
2-(N-ethyl-4-formyl-2-methylanilino)-N-propan-2-ylacetamide
CID 62120917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl(propyl)amino]-5-formylbenzoate?
The IUPAC name of methyl 2-[ethyl(propyl)amino]-5-formylbenzoate (CID 145007986) is methyl 2-[ethyl(propyl)amino]-5-formylbenzoate.
What is the SMILES notation for methyl 2-[ethyl(propyl)amino]-5-formylbenzoate?
The canonical SMILES for methyl 2-[ethyl(propyl)amino]-5-formylbenzoate is CCCN(CC)c1ccc(C=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-[ethyl(propyl)amino]-5-formylbenzoate?
The InChIKey is JKMYNELQEZCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-8-15(5-2)13-7-6-11(10-16)9-12(13)14(17)18-3/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-[ethyl(propyl)amino]-5-formylbenzoate?
methyl 2-[ethyl(propyl)amino]-5-formylbenzoate has a molecular weight of 249.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl(propyl)amino]-5-formylbenzoate is sourced from PubChem (CID 145007986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).