3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one

C13H15NO3 — CID 129053570

IUPAC3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCN)c(=O)oc2c1
InChIInChI=1S/C13H15NO3/c1-8-10-4-3-9(16-2)7-12(10)17-13(15)11(8)5-6-14/h3-4,7H,5-6,14H2,1-2H3
InChIKeyDGKNXDZKNFETJC-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.61
Rot. Bonds3

About 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one

3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one (PubChem CID 129053570) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
PubChem CID129053570
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCN)c(=O)oc2c1
InChIInChI=1S/C13H15NO3/c1-8-10-4-3-9(16-2)7-12(10)17-13(15)11(8)5-6-14/h3-4,7H,5-6,14H2,1-2H3
InChIKeyDGKNXDZKNFETJC-UHFFFAOYSA-N
XLogP1.61
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 51272059
N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride
CID 119569253
N-(3-amino-2,2-dimethylpropyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 119653240
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
N-(2-amino-1-cyclopropylethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119613652
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119572917
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 33327036
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one (CID 129053570) is 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one is COc1ccc2c(C)c(CCN)c(=O)oc2c1.
What is the InChIKey of 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one?
The InChIKey is DGKNXDZKNFETJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-10-4-3-9(16-2)7-12(10)17-13(15)11(8)5-6-14/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one?
3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one has a molecular weight of 233.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 129053570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).