oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol

C20H25NO7 — CID 2977806

IUPACoxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol
SMILESCC(O)CNCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO3.C2H2O4/c1-15(20)13-19-11-12-21-17-9-5-6-10-18(17)22-14-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15,19-20H,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyNVIQPXMBMRPDKR-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.77
Rot. Bonds9

About oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol

oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol (PubChem CID 2977806) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Nameoxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol
PubChem CID2977806
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Nameoxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol
SMILESCC(O)CNCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO3.C2H2O4/c1-15(20)13-19-11-12-21-17-9-5-6-10-18(17)22-14-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15,19-20H,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyNVIQPXMBMRPDKR-UHFFFAOYSA-N
XLogP1.77
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol?
The IUPAC name of oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol (CID 2977806) is oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol.
What is the SMILES notation for oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol?
The canonical SMILES for oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol is CC(O)CNCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol?
The InChIKey is NVIQPXMBMRPDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.C2H2O4/c1-15(20)13-19-11-12-21-17-9-5-6-10-18(17)22-14-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15,19-20H,11-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol?
oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol has a molecular weight of 391.42 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(2-phenylmethoxyphenoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 2977806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).