2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate

C14H21NO4 — CID 112686980

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOC(C)(C)C)c(N)c1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-8-7-18-13(16)11-6-5-10(17-4)9-12(11)15/h5-6,9H,7-8,15H2,1-4H3
InChIKeyJLSVMLVEDNJRTQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate

2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate (PubChem CID 112686980) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate
PubChem CID112686980
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOC(C)(C)C)c(N)c1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-8-7-18-13(16)11-6-5-10(17-4)9-12(11)15/h5-6,9H,7-8,15H2,1-4H3
InChIKeyJLSVMLVEDNJRTQ-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

3,3-dimethylbutyl 2-amino-4-methoxybenzoate
CID 113223150
2-thiophen-2-ylethyl 2-amino-4-methoxybenzoate
CID 78960520
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
CID 112688666
2-[(2-methylpropan-2-yl)oxy]ethyl 5-amino-2-methoxybenzoate
CID 112588565
2-amino-1-(2-amino-4-methoxyphenyl)ethanone
CID 105438694
propyl 2-amino-5-methoxybenzoate
CID 60837149
2-amino-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 82721345
2-methoxyethyl 2-amino-4-bromobenzoate
CID 61303052
2-(4-acetyl-3-aminophenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]acetamide
CID 89083044
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
CID 115281028
2-amino-N-hydroxy-4-methoxybenzamide
CID 115413301
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate (CID 112686980) is 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate is COc1ccc(C(=O)OCCOC(C)(C)C)c(N)c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate?
The InChIKey is JLSVMLVEDNJRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-8-7-18-13(16)11-6-5-10(17-4)9-12(11)15/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate?
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate 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 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate is sourced from PubChem (CID 112686980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).