ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate

C15H23NO4 — CID 115942374

IUPACethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(N)c(OCCOC(C)(C)C)c1
InChIInChI=1S/C15H23NO4/c1-5-18-14(17)11-6-7-12(16)13(10-11)19-8-9-20-15(2,3)4/h6-7,10H,5,8-9,16H2,1-4H3
InChIKeyGCEVFIWYSYIFMU-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.64
Rot. Bonds6

About ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate

ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate (PubChem CID 115942374) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
PubChem CID115942374
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(N)c(OCCOC(C)(C)C)c1
InChIInChI=1S/C15H23NO4/c1-5-18-14(17)11-6-7-12(16)13(10-11)19-8-9-20-15(2,3)4/h6-7,10H,5,8-9,16H2,1-4H3
InChIKeyGCEVFIWYSYIFMU-UHFFFAOYSA-N
XLogP2.64
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
4-amino-N-ethyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzamide
CID 115941798
4-amino-N,N-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzamide
CID 115941779
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587064
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
CID 112587096

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate?
The IUPAC name of ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate (CID 115942374) is ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate?
The canonical SMILES for ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate is CCOC(=O)c1ccc(N)c(OCCOC(C)(C)C)c1.
What is the InChIKey of ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate?
The InChIKey is GCEVFIWYSYIFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-18-14(17)11-6-7-12(16)13(10-11)19-8-9-20-15(2,3)4/h6-7,10H,5,8-9,16H2,1-4H3.
What are the key properties of ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate?
ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate has a molecular weight of 281.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate is sourced from PubChem (CID 115942374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).