2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid

C12H19BrN2O3 — CID 107426260

IUPAC2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCC(c1ccc(Br)o1)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C12H19BrN2O3/c1-9(10-4-5-11(13)18-10)15(8-12(16)17)7-6-14(2)3/h4-5,9H,6-8H2,1-3H3,(H,16,17)
InChIKeyGYRQFTMDHHWSBV-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.05
Rot. Bonds7

About 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107426260) has the molecular formula C12H19BrN2O3 and a molecular weight of 319.20 g/mol. Its IUPAC name is 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107426260
Molecular FormulaC12H19BrN2O3
Molecular Weight319.20 g/mol
Exact Mass318.06
IUPAC Name2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCC(c1ccc(Br)o1)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C12H19BrN2O3/c1-9(10-4-5-11(13)18-10)15(8-12(16)17)7-6-14(2)3/h4-5,9H,6-8H2,1-3H3,(H,16,17)
InChIKeyGYRQFTMDHHWSBV-UHFFFAOYSA-N
XLogP2.05
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107426260) is 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid is CC(c1ccc(Br)o1)N(CCN(C)C)CC(=O)O.
What is the InChIKey of 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is GYRQFTMDHHWSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3/c1-9(10-4-5-11(13)18-10)15(8-12(16)17)7-6-14(2)3/h4-5,9H,6-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 319.20 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107426260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).