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

C14H21NO4 — CID 112588482

IUPACmethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCCOC(C)(C)C)c1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-8-7-18-12-9-10(13(16)17-4)5-6-11(12)15/h5-6,9H,7-8,15H2,1-4H3
InChIKeySOLYAVQAZAWSGG-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds5

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

methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate (PubChem CID 112588482) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
PubChem CID112588482
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCCOC(C)(C)C)c1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-8-7-18-12-9-10(13(16)17-4)5-6-11(12)15/h5-6,9H,7-8,15H2,1-4H3
InChIKeySOLYAVQAZAWSGG-UHFFFAOYSA-N
XLogP2.25
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.25
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

ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 115942374
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
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
methyl 4-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
CID 82796395
4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587064

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate?
The IUPAC name of methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate (CID 112588482) is methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate is COC(=O)c1ccc(N)c(OCCOC(C)(C)C)c1.
What is the InChIKey of methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate?
The InChIKey is SOLYAVQAZAWSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-8-7-18-12-9-10(13(16)17-4)5-6-11(12)15/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate?
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate has a molecular weight of 267.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate is sourced from PubChem (CID 112588482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).