Aminobenzyl-EDTA

C17H23N3O8 — CID 134715

IUPAC2-[[3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-(carboxymethyl)amino]acetic acid
SMILESC1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N
InChIInChI=1S/C17H23N3O8/c18-12-3-1-11(2-4-12)5-13(20(9-16(25)26)10-17(27)28)6-19(7-14(21)22)8-15(23)24/h1-4,13H,5-10,18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyRPBJIOJIMOUOIN-UHFFFAOYSA-N
MW397.40 g/mol
LogP-4.50
Rot. Bonds13

About Aminobenzyl-EDTA

Aminobenzyl-EDTA (PubChem CID 134715) has the molecular formula C17H23N3O8 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[[3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound NameAminobenzyl-EDTA
PubChem CID134715
Molecular FormulaC17H23N3O8
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name2-[[3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-(carboxymethyl)amino]acetic acid
SMILESC1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N
InChIInChI=1S/C17H23N3O8/c18-12-3-1-11(2-4-12)5-13(20(9-16(25)26)10-17(27)28)6-19(7-14(21)22)8-15(23)24/h1-4,13H,5-10,18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyRPBJIOJIMOUOIN-UHFFFAOYSA-N
XLogP-4.50
TPSA182.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms28
Complexity531

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 5-4.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Aminobenzyl-EDTA?
The IUPAC name of Aminobenzyl-EDTA (CID 134715) is 2-[[3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for Aminobenzyl-EDTA?
The canonical SMILES for Aminobenzyl-EDTA is C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N.
What is the InChIKey of Aminobenzyl-EDTA?
The InChIKey is RPBJIOJIMOUOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O8/c18-12-3-1-11(2-4-12)5-13(20(9-16(25)26)10-17(27)28)6-19(7-14(21)22)8-15(23)24/h1-4,13H,5-10,18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of Aminobenzyl-EDTA?
Aminobenzyl-EDTA has a molecular weight of 397.40 g/mol, XLogP of -4.50, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Aminobenzyl-EDTA is sourced from PubChem (CID 134715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).