2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid

C14H22N2O4 — CID 107711650

IUPAC2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCC(c1c(O)cccc1O)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C14H22N2O4/c1-10(14-11(17)5-4-6-12(14)18)16(9-13(19)20)8-7-15(2)3/h4-6,10,17-18H,7-9H2,1-3H3,(H,19,20)
InChIKeyROAYIUOJBJJVEC-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.11
Rot. Bonds7

About 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107711650) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107711650
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCC(c1c(O)cccc1O)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C14H22N2O4/c1-10(14-11(17)5-4-6-12(14)18)16(9-13(19)20)8-7-15(2)3/h4-6,10,17-18H,7-9H2,1-3H3,(H,19,20)
InChIKeyROAYIUOJBJJVEC-UHFFFAOYSA-N
XLogP1.11
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107711650) is 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid is CC(c1c(O)cccc1O)N(CCN(C)C)CC(=O)O.
What is the InChIKey of 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is ROAYIUOJBJJVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-10(14-11(17)5-4-6-12(14)18)16(9-13(19)20)8-7-15(2)3/h4-6,10,17-18H,7-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 282.34 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107711650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).