4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid

C12H16N2O4 — CID 43379835

IUPAC4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1cc(C(=O)O)ccc1N)C(=O)N(C)C
InChIInChI=1S/C12H16N2O4/c1-7(11(15)14(2)3)18-10-6-8(12(16)17)4-5-9(10)13/h4-7H,13H2,1-3H3,(H,16,17)
InChIKeyMIAJIZFHHWBSAS-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.82
Rot. Bonds4

About 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid

4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 43379835) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID43379835
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1cc(C(=O)O)ccc1N)C(=O)N(C)C
InChIInChI=1S/C12H16N2O4/c1-7(11(15)14(2)3)18-10-6-8(12(16)17)4-5-9(10)13/h4-7H,13H2,1-3H3,(H,16,17)
InChIKeyMIAJIZFHHWBSAS-UHFFFAOYSA-N
XLogP0.82
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chlorophenoxy)-N,N-dimethylpropanamide
CID 62303980
2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107076929
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-amino-N,N-dimethyl-3-(1-phenylethoxy)benzamide
CID 63358467
4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61379027
2-(5-aminoquinolin-8-yl)oxy-N,N-dimethylpropanamide
CID 60865141
4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid
CID 172666229
2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid
CID 82995938
4-amino-N,N-dimethyl-3-pentan-2-yloxybenzamide
CID 102980332
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 43379835) is 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid is CC(Oc1cc(C(=O)O)ccc1N)C(=O)N(C)C.
What is the InChIKey of 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is MIAJIZFHHWBSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(11(15)14(2)3)18-10-6-8(12(16)17)4-5-9(10)13/h4-7H,13H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 43379835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).