3-[4-(methylamino)-4-oxobutoxy]benzoic acid

C12H15NO4 — CID 63891368

IUPAC3-[4-(methylamino)-4-oxobutoxy]benzoic acid
SMILESCNC(=O)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-13-11(14)6-3-7-17-10-5-2-4-9(8-10)12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyPKSSXYDWTVZAOR-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.29
Rot. Bonds6

About 3-[4-(methylamino)-4-oxobutoxy]benzoic acid

3-[4-(methylamino)-4-oxobutoxy]benzoic acid (PubChem CID 63891368) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-[4-(methylamino)-4-oxobutoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-(methylamino)-4-oxobutoxy]benzoic acid
PubChem CID63891368
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name3-[4-(methylamino)-4-oxobutoxy]benzoic acid
SMILESCNC(=O)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-13-11(14)6-3-7-17-10-5-2-4-9(8-10)12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyPKSSXYDWTVZAOR-UHFFFAOYSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(aminomethyl)phenoxy]-N-methylbutanamide
CID 63892226
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
N-methyl-5-(3-propylphenoxy)pentanamide
CID 173258739
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The IUPAC name of 3-[4-(methylamino)-4-oxobutoxy]benzoic acid (CID 63891368) is 3-[4-(methylamino)-4-oxobutoxy]benzoic acid.
What is the SMILES notation for 3-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The canonical SMILES for 3-[4-(methylamino)-4-oxobutoxy]benzoic acid is CNC(=O)CCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The InChIKey is PKSSXYDWTVZAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13-11(14)6-3-7-17-10-5-2-4-9(8-10)12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[4-(methylamino)-4-oxobutoxy]benzoic acid?
3-[4-(methylamino)-4-oxobutoxy]benzoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)-4-oxobutoxy]benzoic acid is sourced from PubChem (CID 63891368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).