4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid

C15H19NO4 — CID 104524522

IUPAC4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC(C)N(C=O)C1(C(=O)O)c2ccccc2OCC1C
InChIInChI=1S/C15H19NO4/c1-10(2)16(9-17)15(14(18)19)11(3)8-20-13-7-5-4-6-12(13)15/h4-7,9-11H,8H2,1-3H3,(H,18,19)
InChIKeyUJEPLLDLKFZHRC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.86
Rot. Bonds4

About 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid

4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 104524522) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
PubChem CID104524522
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC(C)N(C=O)C1(C(=O)O)c2ccccc2OCC1C
InChIInChI=1S/C15H19NO4/c1-10(2)16(9-17)15(14(18)19)11(3)8-20-13-7-5-4-6-12(13)15/h4-7,9-11H,8H2,1-3H3,(H,18,19)
InChIKeyUJEPLLDLKFZHRC-UHFFFAOYSA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[acetyl(ethyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524520
4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524518
3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
CID 104524669
4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524492
methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524498
2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid
CID 104524864
2-[4-(1-aminoethyl)-3-methyl-2,3-dihydrochromen-4-yl]ethanol
CID 104524932
4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
CID 79428676
4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524636
ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524499
ethyl 2-[4-(dimethylamino)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 104524790
methyl 2-[4-(aminomethyl)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 113422738

Frequently Asked Questions

What is the IUPAC name of 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid (CID 104524522) is 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid is CC(C)N(C=O)C1(C(=O)O)c2ccccc2OCC1C.
What is the InChIKey of 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is UJEPLLDLKFZHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)16(9-17)15(14(18)19)11(3)8-20-13-7-5-4-6-12(13)15/h4-7,9-11H,8H2,1-3H3,(H,18,19).
What are the key properties of 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 104524522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).