ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate

C13H16BrNO2 — CID 62352919

IUPACethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OCC)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c1-3-8-15-12(13(16)17-4-2)10-6-5-7-11(14)9-10/h3,5-7,9,12,15H,1,4,8H2,2H3
InChIKeyDDDQTIMQFZGYBX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.83
Rot. Bonds6

About ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate

ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate (PubChem CID 62352919) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate
PubChem CID62352919
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nameethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OCC)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c1-3-8-15-12(13(16)17-4-2)10-6-5-7-11(14)9-10/h3,5-7,9,12,15H,1,4,8H2,2H3
InChIKeyDDDQTIMQFZGYBX-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-ethoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353489
ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
CID 114077403
ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
CID 62352914
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
ethyl 2-(2-methylquinolin-6-yl)-2-(prop-2-enylamino)acetate
CID 105378922
ethyl 2-(prop-2-enylamino)-2-(4-propoxyphenyl)acetate
CID 62496644
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
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 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
CID 103257333
1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79190724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate?
The IUPAC name of ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate (CID 62352919) is ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate is C=CCNC(C(=O)OCC)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate?
The InChIKey is DDDQTIMQFZGYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-8-15-12(13(16)17-4-2)10-6-5-7-11(14)9-10/h3,5-7,9,12,15H,1,4,8H2,2H3.
What are the key properties of ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate?
ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate has a molecular weight of 298.18 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 62352919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).