ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate

C16H24BrNO2 — CID 105403472

IUPACethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(Br)c1)N(CC)CC
InChIInChI=1S/C16H24BrNO2/c1-5-18(6-2)15(11-16(19)20-7-3)13-9-8-12(4)14(17)10-13/h8-10,15H,5-7,11H2,1-4H3
InChIKeyHRNXOGWUUAGDDY-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.09
Rot. Bonds7

About ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate

ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate (PubChem CID 105403472) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
PubChem CID105403472
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Nameethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(Br)c1)N(CC)CC
InChIInChI=1S/C16H24BrNO2/c1-5-18(6-2)15(11-16(19)20-7-3)13-9-8-12(4)14(17)10-13/h8-10,15H,5-7,11H2,1-4H3
InChIKeyHRNXOGWUUAGDDY-UHFFFAOYSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate 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

ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
CID 64540731
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
ethyl 2-amino-2-(3-bromo-4-methylphenyl)acetate
CID 105401879
ethyl 3-(3-cyclopropylphenyl)-3-(diethylamino)propanoate
CID 79971907
ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate
CID 64540954
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355
ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
CID 105405910
[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046994
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
3-bromo-N-ethyl-4-methyl-N-propan-2-ylbenzamide
CID 79466412
ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
CID 24727479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate?
The IUPAC name of ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate (CID 105403472) is ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate?
The canonical SMILES for ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate is CCOC(=O)CC(c1ccc(C)c(Br)c1)N(CC)CC.
What is the InChIKey of ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate?
The InChIKey is HRNXOGWUUAGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-5-18(6-2)15(11-16(19)20-7-3)13-9-8-12(4)14(17)10-13/h8-10,15H,5-7,11H2,1-4H3.
What are the key properties of ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate?
ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate has a molecular weight of 342.28 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate is sourced from PubChem (CID 105403472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).