ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate

C14H20BrNO2 — CID 115128898

IUPACethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NCCc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-4-18-13(17)14(2,3)16-9-8-11-6-5-7-12(15)10-11/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyHQVLAJGYDLHLOE-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.92
Rot. Bonds6

About ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate

ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate (PubChem CID 115128898) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate
PubChem CID115128898
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nameethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NCCc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-4-18-13(17)14(2,3)16-9-8-11-6-5-7-12(15)10-11/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyHQVLAJGYDLHLOE-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369
ethyl 2-(2-hydroxyethylamino)-2-methylpropanoate
CID 82358602
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083
(2R)-2-[(3-bromophenyl)methylamino]-2-methylbutanamide
CID 97341035
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxypropanamide
CID 115180792
1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911589
1-[2-(3-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884611
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate (CID 115128898) is ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate is CCOC(=O)C(C)(C)NCCc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate?
The InChIKey is HQVLAJGYDLHLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-18-13(17)14(2,3)16-9-8-11-6-5-7-12(15)10-11/h5-7,10,16H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate?
ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate has a molecular weight of 314.22 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 115128898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).