ethyl 4-amino-4-(4-bromophenyl)butanoate

C12H16BrNO2 — CID 60861000

IUPACethyl 4-amino-4-(4-bromophenyl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3
InChIKeyUNWJZGKIFQTYSO-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.79
Rot. Bonds5

About ethyl 4-amino-4-(4-bromophenyl)butanoate

ethyl 4-amino-4-(4-bromophenyl)butanoate (PubChem CID 60861000) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 4-amino-4-(4-bromophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(4-bromophenyl)butanoate
PubChem CID60861000
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 4-amino-4-(4-bromophenyl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3
InChIKeyUNWJZGKIFQTYSO-UHFFFAOYSA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-amino-4-(4-bromophenyl)butanoate 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 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
ethyl 2-[(2R)-2-amino-2-(4-bromophenyl)ethoxy]acetate
CID 153439532
ethyl 4-amino-4-(2,5-dibromophenyl)butanoate
CID 54927613
ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate
CID 104658343
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl 4-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 54927474
ethyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
CID 60860644
methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003
ethyl 5-(4-acetamidophenyl)-5-aminopentanoate
CID 82367101
ethyl 6-amino-6-(4-propylphenyl)hexanoate
CID 60862663

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(4-bromophenyl)butanoate?
The IUPAC name of ethyl 4-amino-4-(4-bromophenyl)butanoate (CID 60861000) is ethyl 4-amino-4-(4-bromophenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-(4-bromophenyl)butanoate?
The canonical SMILES for ethyl 4-amino-4-(4-bromophenyl)butanoate is CCOC(=O)CCC(N)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-amino-4-(4-bromophenyl)butanoate?
The InChIKey is UNWJZGKIFQTYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3.
What are the key properties of ethyl 4-amino-4-(4-bromophenyl)butanoate?
ethyl 4-amino-4-(4-bromophenyl)butanoate has a molecular weight of 286.17 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(4-bromophenyl)butanoate is sourced from PubChem (CID 60861000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).