methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate

C13H19NO4 — CID 63697063

IUPACmethyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCC(OC)OC)c1C
InChIInChI=1S/C13H19NO4/c1-9-10(13(15)18-4)6-5-7-11(9)14-8-12(16-2)17-3/h5-7,12,14H,8H2,1-4H3
InChIKeyGYKVHGRLZWRJCZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.81
Rot. Bonds6

About methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate

methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate (PubChem CID 63697063) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
PubChem CID63697063
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCC(OC)OC)c1C
InChIInChI=1S/C13H19NO4/c1-9-10(13(15)18-4)6-5-7-11(9)14-8-12(16-2)17-3/h5-7,12,14H,8H2,1-4H3
InChIKeyGYKVHGRLZWRJCZ-UHFFFAOYSA-N
XLogP1.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-ethylbutylamino)-2-methylbenzoate
CID 43714418
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 2-(2,2-dimethoxyethylamino)pyridine-3-carboxylate
CID 107389941
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate
CID 55109818
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate?
The IUPAC name of methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate (CID 63697063) is methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate?
The canonical SMILES for methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate is COC(=O)c1cccc(NCC(OC)OC)c1C.
What is the InChIKey of methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate?
The InChIKey is GYKVHGRLZWRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-10(13(15)18-4)6-5-7-11(9)14-8-12(16-2)17-3/h5-7,12,14H,8H2,1-4H3.
What are the key properties of methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate?
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate has a molecular weight of 253.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate is sourced from PubChem (CID 63697063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).