2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid

C12H14BrNO3 — CID 54901024

IUPAC2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-2-14(8-12(16)17)11(15)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyBBXMKRTWURIHRL-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.92
Rot. Bonds5

About 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid

2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid (PubChem CID 54901024) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
PubChem CID54901024
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-2-14(8-12(16)17)11(15)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyBBXMKRTWURIHRL-UHFFFAOYSA-N
XLogP1.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl N-[2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetyl]carbamate
CID 9208190
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
2-[ethyl-(2-naphthalen-2-ylacetyl)amino]acetic acid
CID 61021983
2-(4-bromophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 27821749
N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide
CID 54988811
2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
CID 20525844
2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid
CID 119205783
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 55316083
N,N-diethyl-2-(4-phenylphenyl)acetamide
CID 52895246
N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-2-(4-sulfanylphenyl)acetamide
CID 107024826
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 9342519
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid (CID 54901024) is 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid?
The InChIKey is BBXMKRTWURIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-14(8-12(16)17)11(15)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid?
2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid has a molecular weight of 300.15 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid is sourced from PubChem (CID 54901024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).