ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate

C14H16BrNO2 — CID 62367212

IUPACethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO2/c1-4-9-16-14(3,13(17)18-5-2)11-7-6-8-12(15)10-11/h1,6-8,10,16H,5,9H2,2-3H3
InChIKeyFUBWMIQCPFRUSI-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate

ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate (PubChem CID 62367212) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
PubChem CID62367212
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO2/c1-4-9-16-14(3,13(17)18-5-2)11-7-6-8-12(15)10-11/h1,6-8,10,16H,5,9H2,2-3H3
InChIKeyFUBWMIQCPFRUSI-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate
CID 62365474
ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993481
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55063389
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate
CID 62364965
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate
CID 115128898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate (CID 62367212) is ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OCC)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is FUBWMIQCPFRUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-4-9-16-14(3,13(17)18-5-2)11-7-6-8-12(15)10-11/h1,6-8,10,16H,5,9H2,2-3H3.
What are the key properties of ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate?
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 310.19 g/mol, XLogP of 2.45, 5 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-ynylamino)propanoate is sourced from PubChem (CID 62367212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).