ethyl 4-[2-bromoethyl(methyl)amino]benzoate

C12H16BrNO2 — CID 57062297

IUPACethyl 4-[2-bromoethyl(methyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(C)CCBr)cc1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)10-4-6-11(7-5-10)14(2)9-8-13/h4-7H,3,8-9H2,1-2H3
InChIKeyOWNYZWZXCDOFRN-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.69
Rot. Bonds5

About ethyl 4-[2-bromoethyl(methyl)amino]benzoate

ethyl 4-[2-bromoethyl(methyl)amino]benzoate (PubChem CID 57062297) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 4-[2-bromoethyl(methyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-bromoethyl(methyl)amino]benzoate
PubChem CID57062297
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 4-[2-bromoethyl(methyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(C)CCBr)cc1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)10-4-6-11(7-5-10)14(2)9-8-13/h4-7H,3,8-9H2,1-2H3
InChIKeyOWNYZWZXCDOFRN-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
CID 101065889
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 3-(4-acetyl-N-methylanilino)propanoate
CID 62004461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-bromoethyl(methyl)amino]benzoate?
The IUPAC name of ethyl 4-[2-bromoethyl(methyl)amino]benzoate (CID 57062297) is ethyl 4-[2-bromoethyl(methyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[2-bromoethyl(methyl)amino]benzoate?
The canonical SMILES for ethyl 4-[2-bromoethyl(methyl)amino]benzoate is CCOC(=O)c1ccc(N(C)CCBr)cc1.
What is the InChIKey of ethyl 4-[2-bromoethyl(methyl)amino]benzoate?
The InChIKey is OWNYZWZXCDOFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-16-12(15)10-4-6-11(7-5-10)14(2)9-8-13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-[2-bromoethyl(methyl)amino]benzoate?
ethyl 4-[2-bromoethyl(methyl)amino]benzoate has a molecular weight of 286.17 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-bromoethyl(methyl)amino]benzoate is sourced from PubChem (CID 57062297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).