[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate

C12H16N2O3 — CID 60665667

IUPAC[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCC(OC(=O)c1ccc(N)cc1)C(=O)N(C)C
InChIInChI=1S/C12H16N2O3/c1-8(11(15)14(2)3)17-12(16)9-4-6-10(13)7-5-9/h4-8H,13H2,1-3H3
InChIKeyYVRXRDNMKOSXPB-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.90
Rot. Bonds3

About [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate

[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 60665667) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID60665667
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCC(OC(=O)c1ccc(N)cc1)C(=O)N(C)C
InChIInChI=1S/C12H16N2O3/c1-8(11(15)14(2)3)17-12(16)9-4-6-10(13)7-5-9/h4-8H,13H2,1-3H3
InChIKeyYVRXRDNMKOSXPB-UHFFFAOYSA-N
XLogP0.90
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 9417245
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 9415090
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[1-(dimethylamino)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 55392511
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8925511
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781150
[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
CID 60768575
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8603057
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-[(4-chlorophenyl)sulfamoyl]benzoate
CID 9410046

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate (CID 60665667) is [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate is CC(OC(=O)c1ccc(N)cc1)C(=O)N(C)C.
What is the InChIKey of [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is YVRXRDNMKOSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(11(15)14(2)3)17-12(16)9-4-6-10(13)7-5-9/h4-8H,13H2,1-3H3.
What are the key properties of [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 236.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 60665667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).