ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate

C14H18BrNO3 — CID 101065889

IUPACethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-5-19-12(17)10-6-8-11(9-7-10)16(4)13(18)14(2,3)15/h6-9H,5H2,1-4H3
InChIKeyNLZMIHJBKIAEQW-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.00
Rot. Bonds4

About ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate

ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate (PubChem CID 101065889) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
PubChem CID101065889
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-5-19-12(17)10-6-8-11(9-7-10)16(4)13(18)14(2,3)15/h6-9H,5H2,1-4H3
InChIKeyNLZMIHJBKIAEQW-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457
ethyl 4-[2-bromoethyl(methyl)amino]benzoate
CID 57062297
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethyl 4-[ethyl(2-methylbutan-2-yl)amino]benzoate
CID 70850620
ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide
CID 70580113
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate?
The IUPAC name of ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate (CID 101065889) is ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate is CCOC(=O)c1ccc(N(C)C(=O)C(C)(C)Br)cc1.
What is the InChIKey of ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate?
The InChIKey is NLZMIHJBKIAEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-5-19-12(17)10-6-8-11(9-7-10)16(4)13(18)14(2,3)15/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate?
ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate has a molecular weight of 328.21 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate is sourced from PubChem (CID 101065889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).