ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride

C11H15BrClNO2 — CID 130177192

IUPACethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(N)c1cccc(Br)c1.Cl
InChIInChI=1S/C11H14BrNO2.ClH/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8;/h3-6,10H,2,7,13H2,1H3;1H
InChIKeyAGEFTGPNFZHTDS-UHFFFAOYSA-N
MW308.60 g/mol
LogP2.82
Rot. Bonds4

About ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride

ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride (PubChem CID 130177192) has the molecular formula C11H15BrClNO2 and a molecular weight of 308.60 g/mol. Its IUPAC name is ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
PubChem CID130177192
Molecular FormulaC11H15BrClNO2
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC Nameethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(N)c1cccc(Br)c1.Cl
InChIInChI=1S/C11H14BrNO2.ClH/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8;/h3-6,10H,2,7,13H2,1H3;1H
InChIKeyAGEFTGPNFZHTDS-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
sodium 3-amino-3-(3-bromophenyl)propanoate
CID 23674479
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
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-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride (CID 130177192) is ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride is CCOC(=O)CC(N)c1cccc(Br)c1.Cl.
What is the InChIKey of ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride?
The InChIKey is AGEFTGPNFZHTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2.ClH/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8;/h3-6,10H,2,7,13H2,1H3;1H.
What are the key properties of ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride?
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride has a molecular weight of 308.60 g/mol, XLogP of 2.82, 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-(3-bromophenyl)propanoate;hydrochloride is sourced from PubChem (CID 130177192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).