methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate

C15H23NO4 — CID 79547520

IUPACmethyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
SMILESCCOC(CNCc1ccccc1C(=O)OC)OCC
InChIInChI=1S/C15H23NO4/c1-4-19-14(20-5-2)11-16-10-12-8-6-7-9-13(12)15(17)18-3/h6-9,14,16H,4-5,10-11H2,1-3H3
InChIKeyBTAQBFTUEHSLJI-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.96
Rot. Bonds9

About methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate

methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate (PubChem CID 79547520) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
PubChem CID79547520
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
SMILESCCOC(CNCc1ccccc1C(=O)OC)OCC
InChIInChI=1S/C15H23NO4/c1-4-19-14(20-5-2)11-16-10-12-8-6-7-9-13(12)15(17)18-3/h6-9,14,16H,4-5,10-11H2,1-3H3
InChIKeyBTAQBFTUEHSLJI-UHFFFAOYSA-N
XLogP1.96
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.96
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 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
N-[2-[(2,2-diethoxyethylamino)methyl]phenyl]acetamide
CID 79548465
methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
CID 63981055
2,2-diethoxy-N-[(2-methoxyphenyl)methyl]ethanamine
CID 78910443
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 60925943
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
N-[(2,3-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 10612980
methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60781352
methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
CID 113352366

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate (CID 79547520) is methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate is CCOC(CNCc1ccccc1C(=O)OC)OCC.
What is the InChIKey of methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate?
The InChIKey is BTAQBFTUEHSLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-19-14(20-5-2)11-16-10-12-8-6-7-9-13(12)15(17)18-3/h6-9,14,16H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate?
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate has a molecular weight of 281.35 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate is sourced from PubChem (CID 79547520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).