2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid

C16H25NO6 — CID 2923988

IUPAC2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid
SMILESCCc1cccc(OCCCCNCCO)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H23NO2.C2H2O4/c1-2-13-6-5-7-14(12-13)17-11-4-3-8-15-9-10-16;3-1(4)2(5)6/h5-7,12,15-16H,2-4,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyCAEGMNLIRSDWDH-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.15
Rot. Bonds9

About 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid

2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid (PubChem CID 2923988) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid
PubChem CID2923988
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid
SMILESCCc1cccc(OCCCCNCCO)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H23NO2.C2H2O4/c1-2-13-6-5-7-14(12-13)17-11-4-3-8-15-9-10-16;3-1(4)2(5)6/h5-7,12,15-16H,2-4,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyCAEGMNLIRSDWDH-UHFFFAOYSA-N
XLogP1.15
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid?
The IUPAC name of 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid (CID 2923988) is 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid is CCc1cccc(OCCCCNCCO)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid?
The InChIKey is CAEGMNLIRSDWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.C2H2O4/c1-2-13-6-5-7-14(12-13)17-11-4-3-8-15-9-10-16;3-1(4)2(5)6/h5-7,12,15-16H,2-4,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid?
2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid has a molecular weight of 327.38 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylphenoxy)butylamino]ethanol;oxalic acid is sourced from PubChem (CID 2923988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).