2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid

C13H16BrNO4 — CID 120519580

IUPAC2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)COc1ccccc1Br
InChIInChI=1S/C13H16BrNO4/c1-2-7-15(8-13(17)18)12(16)9-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyNQAUMVNVDBQMPB-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.15
Rot. Bonds7

About 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid

2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid (PubChem CID 120519580) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid
PubChem CID120519580
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)COc1ccccc1Br
InChIInChI=1S/C13H16BrNO4/c1-2-7-15(8-13(17)18)12(16)9-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyNQAUMVNVDBQMPB-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-hydroxyphenoxy)acetyl]-propylamino]acetic acid
CID 54898573
2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid
CID 61013284
2-[2-(2-bromophenoxy)propanoyl-propylamino]acetic acid
CID 119205657
2-(2-bromophenoxy)-N,N-bis(2-methoxyethyl)acetamide
CID 112777986
2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
CID 119204843
2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid
CID 61007178
2-(2-acetylphenoxy)-N,N-dipropylacetamide
CID 82312013
N-(2-hydroxyethyl)-2-(2-methoxyphenoxy)-N-propylacetamide
CID 60655941
2-[[2-(2-ethylphenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 55327341
2-[[4-(2-methoxyphenyl)-3-methylbutanoyl]-propylamino]acetic acid
CID 119204807

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid (CID 120519580) is 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)COc1ccccc1Br.
What is the InChIKey of 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid?
The InChIKey is NQAUMVNVDBQMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-2-7-15(8-13(17)18)12(16)9-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid?
2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid has a molecular weight of 330.18 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid is sourced from PubChem (CID 120519580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).