ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate

C12H16BrNO2 — CID 4311402

IUPACethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)7-11(14)10-5-4-9(13)6-8(10)2/h4-6,11H,3,7,14H2,1-2H3
InChIKeyOHDKQNKLKJXDIL-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate

ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate (PubChem CID 4311402) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
PubChem CID4311402
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)7-11(14)10-5-4-9(13)6-8(10)2/h4-6,11H,3,7,14H2,1-2H3
InChIKeyOHDKQNKLKJXDIL-UHFFFAOYSA-N
XLogP2.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
2-amino-2-(4-bromo-2-methylphenyl)ethanol;hydrochloride
CID 138109643
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
ethyl 4-amino-4-(2,5-dibromophenyl)butanoate
CID 54927613
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate (CID 4311402) is ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate is CCOC(=O)CC(N)c1ccc(Br)cc1C.
What is the InChIKey of ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate?
The InChIKey is OHDKQNKLKJXDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-16-12(15)7-11(14)10-5-4-9(13)6-8(10)2/h4-6,11H,3,7,14H2,1-2H3.
What are the key properties of ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate?
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate has a molecular weight of 286.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate is sourced from PubChem (CID 4311402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).