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

C13H18BrNO3 — CID 112706468

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
SMILESCC(C)(C)OCCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-7-6-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3
InChIKeyUZPQHLVHCYXEGQ-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.00
Rot. Bonds4

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

2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate (PubChem CID 112706468) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
PubChem CID112706468
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
SMILESCC(C)(C)OCCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-7-6-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3
InChIKeyUZPQHLVHCYXEGQ-UHFFFAOYSA-N
XLogP3.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-amino-4-bromobenzoate
CID 54957630
2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate
CID 106728669
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
CID 112706585
2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
CID 20514786
ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 115942374
2-pyridin-3-ylethyl 3-amino-4-bromobenzoate
CID 63263115
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
CID 61492876
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
CID 112688666

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate (CID 112706468) is 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate is CC(C)(C)OCCOC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate?
The InChIKey is UZPQHLVHCYXEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)18-7-6-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate?
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate has a molecular weight of 316.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 112706468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).