ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate

C13H18BrNO2 — CID 60786344

IUPACethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate
SMILESCCOC(=O)C(NC(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-4-17-13(16)12(15-9(2)3)10-5-7-11(14)8-6-10/h5-9,12,15H,4H2,1-3H3
InChIKeyDTOANJXXAAASEK-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.05
Rot. Bonds5

About ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate

ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate (PubChem CID 60786344) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate
PubChem CID60786344
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nameethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate
SMILESCCOC(=O)C(NC(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-4-17-13(16)12(15-9(2)3)10-5-7-11(14)8-6-10/h5-9,12,15H,4H2,1-3H3
InChIKeyDTOANJXXAAASEK-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Camylofin
CID 5902
[1-(Cyclopentylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 4666331
2-Benzoylamino-propionic acid 2-(4-bromo-phenyl)-2-oxo-ethyl ester
CID 570863
N-(4-bromophenylacetanoyl)-L-homoserine lactone
CID 11637972
(R)-(4-Bromo-phenyl)-(R)-piperidin-2-yl-acetic acid methyl ester
CID 10614996
(S)-(4-Bromo-phenyl)-(S)-piperidin-2-yl-acetic acid methyl ester; hydrochloride
CID 10614997
[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2435039
Methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 2768179
(3-Hydroxy-propylamino)-phenyl-acetic acid ethyl ester
CID 649729
Methyl 2-amino-2-(3-bromophenyl)acetate hydrochloride
CID 45158999
Methyl 2-(methylamino)-2-phenylacetate hydrochloride
CID 53534799
tert-butyl (2R)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate (CID 60786344) is ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate is CCOC(=O)C(NC(C)C)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate?
The InChIKey is DTOANJXXAAASEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-17-13(16)12(15-9(2)3)10-5-7-11(14)8-6-10/h5-9,12,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate?
ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate has a molecular weight of 300.20 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-(propan-2-ylamino)acetate is sourced from PubChem (CID 60786344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).