methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate

C14H19NO3 — CID 7237193

IUPACmethyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)c1cc(C)ccc1N
InChIInChI=1S/C14H19NO3/c1-10-7-8-12(15)11(9-10)13(16)5-3-4-6-14(17)18-2/h7-9H,3-6,15H2,1-2H3
InChIKeyJDQUFAIPYOJLMP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.49
Rot. Bonds6

About methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate

methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate (PubChem CID 7237193) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
PubChem CID7237193
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)c1cc(C)ccc1N
InChIInChI=1S/C14H19NO3/c1-10-7-8-12(15)11(9-10)13(16)5-3-4-6-14(17)18-2/h7-9H,3-6,15H2,1-2H3
InChIKeyJDQUFAIPYOJLMP-UHFFFAOYSA-N
XLogP2.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
1-(2-amino-5-methylphenyl)-4-methylpentan-1-one
CID 116581267
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
1-(2-amino-5-methylphenyl)-2-hydroxyethanone
CID 56999541
methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate
CID 82551282
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate
CID 69434854
2-amino-N-methoxy-5-methylbenzamide
CID 64974828
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate?
The IUPAC name of methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate (CID 7237193) is methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate.
What is the SMILES notation for methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate?
The canonical SMILES for methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate is COC(=O)CCCCC(=O)c1cc(C)ccc1N.
What is the InChIKey of methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate?
The InChIKey is JDQUFAIPYOJLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-7-8-12(15)11(9-10)13(16)5-3-4-6-14(17)18-2/h7-9H,3-6,15H2,1-2H3.
What are the key properties of methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate?
methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate has a molecular weight of 249.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate is sourced from PubChem (CID 7237193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).