ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate

C12H15BrClNO2 — CID 68591414

IUPACethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(C)c(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClNO2/c1-3-17-12(16)10(15)6-8-4-7(2)11(14)9(13)5-8/h4-5,10H,3,6,15H2,1-2H3
InChIKeyLFSGXQKUCPQXKZ-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate

ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate (PubChem CID 68591414) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate
PubChem CID68591414
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Nameethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(C)c(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClNO2/c1-3-17-12(16)10(15)6-8-4-7(2)11(14)9(13)5-8/h4-5,10H,3,6,15H2,1-2H3
InChIKeyLFSGXQKUCPQXKZ-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate (CID 68591414) is ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate is CCOC(=O)C(N)Cc1cc(C)c(Cl)c(Br)c1.
What is the InChIKey of ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate?
The InChIKey is LFSGXQKUCPQXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-3-17-12(16)10(15)6-8-4-7(2)11(14)9(13)5-8/h4-5,10H,3,6,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate?
ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate has a molecular weight of 320.61 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate is sourced from PubChem (CID 68591414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).