oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine

C22H29NO6 — CID 2922391

IUPACoxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine
SMILESCCCCNCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO2.C2H2O4/c1-2-3-13-21-14-15-22-16-17-23-20-12-8-7-11-19(20)18-9-5-4-6-10-18;3-1(4)2(5)6/h4-12,21H,2-3,13-17H2,1H3;(H,3,4)(H,5,6)
InChIKeySYOPHDJLBHRSDA-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.29
Rot. Bonds11

About oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine

oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine (PubChem CID 2922391) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine.

Molecular Properties

Compound Nameoxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine
PubChem CID2922391
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Nameoxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine
SMILESCCCCNCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO2.C2H2O4/c1-2-3-13-21-14-15-22-16-17-23-20-12-8-7-11-19(20)18-9-5-4-6-10-18;3-1(4)2(5)6/h4-12,21H,2-3,13-17H2,1H3;(H,3,4)(H,5,6)
InChIKeySYOPHDJLBHRSDA-UHFFFAOYSA-N
XLogP3.29
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.29
H-Bond Donors ≤ 53
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 oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine?
The IUPAC name of oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine (CID 2922391) is oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine.
What is the SMILES notation for oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine?
The canonical SMILES for oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine is CCCCNCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine?
The InChIKey is SYOPHDJLBHRSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.C2H2O4/c1-2-3-13-21-14-15-22-16-17-23-20-12-8-7-11-19(20)18-9-5-4-6-10-18;3-1(4)2(5)6/h4-12,21H,2-3,13-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine?
oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine has a molecular weight of 403.48 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]butan-1-amine is sourced from PubChem (CID 2922391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).