4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid

C13H17NO4 — CID 63892228

IUPAC4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
SMILESCNC(=O)CCCOc1cc(C)ccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-9-5-6-10(13(16)17)11(8-9)18-7-3-4-12(15)14-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySFSLCXPOSNWOEB-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.60
Rot. Bonds6

About 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid

4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid (PubChem CID 63892228) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
PubChem CID63892228
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
SMILESCNC(=O)CCCOc1cc(C)ccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-9-5-6-10(13(16)17)11(8-9)18-7-3-4-12(15)14-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySFSLCXPOSNWOEB-UHFFFAOYSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.60
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-(2-acetyl-4-methylphenoxy)-N-methylbutanamide
CID 63891424
4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide
CID 78953868
4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 62623223
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
4-(2-acetyl-5-fluorophenoxy)-N-methylbutanamide
CID 63891646
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The IUPAC name of 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid (CID 63892228) is 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid is CNC(=O)CCCOc1cc(C)ccc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The InChIKey is SFSLCXPOSNWOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-6-10(13(16)17)11(8-9)18-7-3-4-12(15)14-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid?
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid is sourced from PubChem (CID 63892228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).