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

C13H18N2O3 — CID 60768575

IUPAC[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OC(C)C(=O)N(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-8-5-6-11(14)10(7-8)13(17)18-9(2)12(16)15(3)4/h5-7,9H,14H2,1-4H3
InChIKeyITMYPSZAGJKSHZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.21
Rot. Bonds3

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

[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate (PubChem CID 60768575) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
PubChem CID60768575
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OC(C)C(=O)N(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-8-5-6-11(14)10(7-8)13(17)18-9(2)12(16)15(3)4/h5-7,9H,14H2,1-4H3
InChIKeyITMYPSZAGJKSHZ-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

difluoromethyl 2-amino-5-methylbenzoate
CID 65456591
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768625
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 55416734
iodo 2-amino-5-methylbenzoate
CID 174945201
[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60665667
2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107076929
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 9417245
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746
[1-(diethylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
CID 61321110
1-cyanopropyl 2-amino-5-methylbenzoate
CID 65453942
2-amino-N,5-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 62510545

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate?
The IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate (CID 60768575) is [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate.
What is the SMILES notation for [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate?
The canonical SMILES for [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)OC(C)C(=O)N(C)C)c1.
What is the InChIKey of [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate?
The InChIKey is ITMYPSZAGJKSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-5-6-11(14)10(7-8)13(17)18-9(2)12(16)15(3)4/h5-7,9H,14H2,1-4H3.
What are the key properties of [1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate?
[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate has a molecular weight of 250.30 g/mol, XLogP of 1.21, 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] 2-amino-5-methylbenzoate is sourced from PubChem (CID 60768575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).