2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid

C14H19NO6 — CID 54452886

IUPAC2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(c1ccccc1)N(CCO)CCO
InChIInChI=1S/C14H19NO6/c16-8-6-15(7-9-17)12(10-4-2-1-3-5-10)11(13(18)19)14(20)21/h1-5,11-12,16-17H,6-9H2,(H,18,19)(H,20,21)
InChIKeyWWEARTRLRSFDLO-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.20
Rot. Bonds9

About 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid

2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid (PubChem CID 54452886) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid.

Molecular Properties

Compound Name2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid
PubChem CID54452886
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(c1ccccc1)N(CCO)CCO
InChIInChI=1S/C14H19NO6/c16-8-6-15(7-9-17)12(10-4-2-1-3-5-10)11(13(18)19)14(20)21/h1-5,11-12,16-17H,6-9H2,(H,18,19)(H,20,21)
InChIKeyWWEARTRLRSFDLO-UHFFFAOYSA-N
XLogP-0.20
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[benzhydryl(ethyl)amino]ethanol
CID 131843300
2-[butyl(2-hydroxyethyl)amino]-2-phenylacetic acid
CID 61446531
3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid
CID 64567111
2-[(2-amino-1-phenylpropyl)-benzylamino]ethanol
CID 62116164
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110
2-[2-hydroxyethyl(propan-2-yl)amino]-2-phenylacetic acid
CID 54994766
(2R)-2-[bis(2-hydroxyethyl)amino]-2-phenylacetonitrile
CID 28764892
2-[2-hydroxyethyl(methyl)amino]-1,2-diphenylethanol
CID 14391199
(2S)-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-phenylacetic acid
CID 104899000
2-(diethylamino)ethanol;2-phenylpentanoic acid;hydrochloride
CID 21117618
3-benzhydryl-1,1-bis(2-hydroxyethyl)urea
CID 108867415
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid?
The IUPAC name of 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid (CID 54452886) is 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid.
What is the SMILES notation for 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid?
The canonical SMILES for 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid is O=C(O)C(C(=O)O)C(c1ccccc1)N(CCO)CCO.
What is the InChIKey of 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid?
The InChIKey is WWEARTRLRSFDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c16-8-6-15(7-9-17)12(10-4-2-1-3-5-10)11(13(18)19)14(20)21/h1-5,11-12,16-17H,6-9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid?
2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid has a molecular weight of 297.31 g/mol, XLogP of -0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid is sourced from PubChem (CID 54452886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).