ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate

C14H21BrN2O2 — CID 145398379

IUPACethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate
SMILESCCOC(=O)CCNC(CNC)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2/c1-3-19-14(18)8-9-17-13(10-16-2)11-4-6-12(15)7-5-11/h4-7,13,16-17H,3,8-10H2,1-2H3
InChIKeyXXUOMLWBRAGSHA-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.25
Rot. Bonds8

About ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate

ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate (PubChem CID 145398379) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate
PubChem CID145398379
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Nameethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate
SMILESCCOC(=O)CCNC(CNC)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2/c1-3-19-14(18)8-9-17-13(10-16-2)11-4-6-12(15)7-5-11/h4-7,13,16-17H,3,8-10H2,1-2H3
InChIKeyXXUOMLWBRAGSHA-UHFFFAOYSA-N
XLogP2.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]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-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
CID 119771874
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
ethyl 4-[1-(4-hydroxyphenyl)propylamino]butanoate
CID 64580660
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
methyl 2-[1-(4-bromophenyl)propylamino]acetate
CID 43177477
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
CID 64580649
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate?
The IUPAC name of ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate (CID 145398379) is ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate is CCOC(=O)CCNC(CNC)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate?
The InChIKey is XXUOMLWBRAGSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-19-14(18)8-9-17-13(10-16-2)11-4-6-12(15)7-5-11/h4-7,13,16-17H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate?
ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate has a molecular weight of 329.24 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate is sourced from PubChem (CID 145398379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).