3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid

C12H15NO4 — CID 61379968

IUPAC3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC(C)C(N)=O
InChIInChI=1S/C12H15NO4/c1-7-3-4-9(12(15)16)5-10(7)17-6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyGMQGUVCWZUOVNF-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.19
Rot. Bonds5

About 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid

3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid (PubChem CID 61379968) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
PubChem CID61379968
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC(C)C(N)=O
InChIInChI=1S/C12H15NO4/c1-7-3-4-9(12(15)16)5-10(7)17-6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyGMQGUVCWZUOVNF-UHFFFAOYSA-N
XLogP1.19
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
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4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
3-(cyanomethoxy)-4-methylbenzoic acid
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3-(2-amino-5-methylphenoxy)-2-methylpropanamide
CID 43311815
4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 82910628
3-(2-hydroxyphenoxy)-2-methylpropanamide
CID 43312348
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
CID 43622519

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid?
The IUPAC name of 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid (CID 61379968) is 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid?
The canonical SMILES for 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCC(C)C(N)=O.
What is the InChIKey of 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid?
The InChIKey is GMQGUVCWZUOVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-3-4-9(12(15)16)5-10(7)17-6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H2,13,14)(H,15,16).
What are the key properties of 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid?
3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid is sourced from PubChem (CID 61379968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).