3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid

C12H16N2O4 — CID 107077444

IUPAC3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
SMILESCNC(=O)CCCOc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-14-10(15)6-3-7-18-11-8(12(16)17)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyCJRUURZNYZOAOH-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.87
Rot. Bonds6

About 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid

3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid (PubChem CID 107077444) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
PubChem CID107077444
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
SMILESCNC(=O)CCCOc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-14-10(15)6-3-7-18-11-8(12(16)17)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyCJRUURZNYZOAOH-UHFFFAOYSA-N
XLogP0.87
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
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

3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
3-amino-2-(4-cyanobutoxy)benzoic acid
CID 107077586
4-(2-acetylphenoxy)-N-methylbutanamide
CID 63890995
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-ethoxy-N-methylbenzamide
CID 112693169
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid
CID 117095945
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide
CID 63892441

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The IUPAC name of 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid (CID 107077444) is 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid is CNC(=O)CCCOc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid?
The InChIKey is CJRUURZNYZOAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14-10(15)6-3-7-18-11-8(12(16)17)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid?
3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid is sourced from PubChem (CID 107077444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).