[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate

C12H16N2O3 — CID 60768625

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCC(=O)N(C)C)c1
InChIInChI=1S/C12H16N2O3/c1-8-4-5-10(13)9(6-8)12(16)17-7-11(15)14(2)3/h4-6H,7,13H2,1-3H3
InChIKeyGFVDPYDAACTJKU-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.82
Rot. Bonds3

About [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate

[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate (PubChem CID 60768625) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
PubChem CID60768625
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCC(=O)N(C)C)c1
InChIInChI=1S/C12H16N2O3/c1-8-4-5-10(13)9(6-8)12(16)17-7-11(15)14(2)3/h4-6H,7,13H2,1-3H3
InChIKeyGFVDPYDAACTJKU-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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

[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771227
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567601
iodo 2-amino-5-methylbenzoate
CID 174945201
[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
CID 60768575
2,2,2-trifluoroethoxymethyl 2-amino-5-methylbenzoate
CID 106705783
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 65456589
[2-(cyclopropylmethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768796
decyl 2-amino-5-methylbenzoate
CID 65455832
[2-(cyclopentylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768674
difluoromethyl 2-amino-5-methylbenzoate
CID 65456591
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate (CID 60768625) is [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)OCC(=O)N(C)C)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate?
The InChIKey is GFVDPYDAACTJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-4-5-10(13)9(6-8)12(16)17-7-11(15)14(2)3/h4-6H,7,13H2,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate?
[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate is sourced from PubChem (CID 60768625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).