2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid

C13H21N3O3 — CID 11162055

IUPAC2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid
SMILESNCCNCCNC(COc1ccccc1)C(=O)O
InChIInChI=1S/C13H21N3O3/c14-6-7-15-8-9-16-12(13(17)18)10-19-11-4-2-1-3-5-11/h1-5,12,15-16H,6-10,14H2,(H,17,18)
InChIKeySLPGRBPZRGTAQB-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.34
Rot. Bonds10

About 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid

2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid (PubChem CID 11162055) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid
PubChem CID11162055
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid
SMILESNCCNCCNC(COc1ccccc1)C(=O)O
InChIInChI=1S/C13H21N3O3/c14-6-7-15-8-9-16-12(13(17)18)10-19-11-4-2-1-3-5-11/h1-5,12,15-16H,6-10,14H2,(H,17,18)
InChIKeySLPGRBPZRGTAQB-UHFFFAOYSA-N
XLogP-0.34
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid?
The IUPAC name of 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid (CID 11162055) is 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid.
What is the SMILES notation for 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid?
The canonical SMILES for 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid is NCCNCCNC(COc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid?
The InChIKey is SLPGRBPZRGTAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c14-6-7-15-8-9-16-12(13(17)18)10-19-11-4-2-1-3-5-11/h1-5,12,15-16H,6-10,14H2,(H,17,18).
What are the key properties of 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid?
2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid has a molecular weight of 267.33 g/mol, XLogP of -0.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid is sourced from PubChem (CID 11162055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).