2-[2-(4-bromophenoxy)butylamino]acetic acid

C12H16BrNO3 — CID 54581942

IUPAC2-[2-(4-bromophenoxy)butylamino]acetic acid
SMILESCCC(CNCC(=O)O)Oc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3/c1-2-10(7-14-8-12(15)16)17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyJHXDCJPBNJFHNK-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.28
Rot. Bonds7

About 2-[2-(4-bromophenoxy)butylamino]acetic acid

2-[2-(4-bromophenoxy)butylamino]acetic acid (PubChem CID 54581942) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)butylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)butylamino]acetic acid
PubChem CID54581942
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[2-(4-bromophenoxy)butylamino]acetic acid
SMILESCCC(CNCC(=O)O)Oc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3/c1-2-10(7-14-8-12(15)16)17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyJHXDCJPBNJFHNK-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)butylamino]acetic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)butylamino]acetic acid (CID 54581942) is 2-[2-(4-bromophenoxy)butylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)butylamino]acetic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)butylamino]acetic acid is CCC(CNCC(=O)O)Oc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)butylamino]acetic acid?
The InChIKey is JHXDCJPBNJFHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-10(7-14-8-12(15)16)17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[2-(4-bromophenoxy)butylamino]acetic acid?
2-[2-(4-bromophenoxy)butylamino]acetic acid has a molecular weight of 302.17 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)butylamino]acetic acid is sourced from PubChem (CID 54581942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).