2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid

C12H16N2O4 — CID 107076929

IUPAC2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1ccc(N)c(C(=O)O)c1)C(=O)N(C)C
InChIInChI=1S/C12H16N2O4/c1-7(11(15)14(2)3)18-8-4-5-10(13)9(6-8)12(16)17/h4-7H,13H2,1-3H3,(H,16,17)
InChIKeyMPWXLHFIBPYUDA-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.82
Rot. Bonds4

About 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid

2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 107076929) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID107076929
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1ccc(N)c(C(=O)O)c1)C(=O)N(C)C
InChIInChI=1S/C12H16N2O4/c1-7(11(15)14(2)3)18-8-4-5-10(13)9(6-8)12(16)17/h4-7H,13H2,1-3H3,(H,16,17)
InChIKeyMPWXLHFIBPYUDA-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

4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43379835
2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid
CID 82995938
2-(3-bromophenoxy)-N,N-dimethylpropanamide
CID 43085551
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
2-(2-amino-5-chlorophenoxy)-N,N-dimethylpropanamide
CID 62303980
4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61379027
4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid
CID 172666229
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
2-amino-5-(4-methoxybutan-2-yloxy)benzoic acid
CID 107076827
2-amino-5-(1-ethoxypropan-2-yloxy)benzoic acid
CID 103489388
[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
CID 60768575

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 107076929) is 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid is CC(Oc1ccc(N)c(C(=O)O)c1)C(=O)N(C)C.
What is the InChIKey of 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is MPWXLHFIBPYUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(11(15)14(2)3)18-8-4-5-10(13)9(6-8)12(16)17/h4-7H,13H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
2-amino-5-[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 2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 107076929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).