oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol

C21H27NO7 — CID 2976856

IUPACoxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol
SMILESCC(O)CNCCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO3.C2H2O4/c1-16(21)14-20-12-7-13-22-18-10-5-6-11-19(18)23-15-17-8-3-2-4-9-17;3-1(4)2(5)6/h2-6,8-11,16,20-21H,7,12-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyUUVMAICMXLRACZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.16
Rot. Bonds10

About oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol

oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol (PubChem CID 2976856) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol.

Molecular Properties

Compound Nameoxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol
PubChem CID2976856
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Nameoxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol
SMILESCC(O)CNCCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO3.C2H2O4/c1-16(21)14-20-12-7-13-22-18-10-5-6-11-19(18)23-15-17-8-3-2-4-9-17;3-1(4)2(5)6/h2-6,8-11,16,20-21H,7,12-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyUUVMAICMXLRACZ-UHFFFAOYSA-N
XLogP2.16
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.16
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-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol?
The IUPAC name of oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol (CID 2976856) is oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol.
What is the SMILES notation for oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol?
The canonical SMILES for oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol is CC(O)CNCCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol?
The InChIKey is UUVMAICMXLRACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3.C2H2O4/c1-16(21)14-20-12-7-13-22-18-10-5-6-11-19(18)23-15-17-8-3-2-4-9-17;3-1(4)2(5)6/h2-6,8-11,16,20-21H,7,12-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol?
oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol has a molecular weight of 405.45 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[3-(2-phenylmethoxyphenoxy)propylamino]propan-2-ol is sourced from PubChem (CID 2976856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).