oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine

C22H27NO5 — CID 2923326

IUPACoxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO.C2H2O4/c1-4-14-21-15-16-22-19-12-10-18(11-13-19)20(2,3)17-8-6-5-7-9-17;3-1(4)2(5)6/h4-13,21H,1,14-16H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyABRYSULFRPSJPY-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.32
Rot. Bonds8

About oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine

oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine (PubChem CID 2923326) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Nameoxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine
PubChem CID2923326
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameoxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO.C2H2O4/c1-4-14-21-15-16-22-19-12-10-18(11-13-19)20(2,3)17-8-6-5-7-9-17;3-1(4)2(5)6/h4-13,21H,1,14-16H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyABRYSULFRPSJPY-UHFFFAOYSA-N
XLogP3.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine?
The IUPAC name of oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine (CID 2923326) is oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine.
What is the SMILES notation for oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine?
The canonical SMILES for oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine is C=CCNCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine?
The InChIKey is ABRYSULFRPSJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.C2H2O4/c1-4-14-21-15-16-22-19-12-10-18(11-13-19)20(2,3)17-8-6-5-7-9-17;3-1(4)2(5)6/h4-13,21H,1,14-16H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine?
oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine has a molecular weight of 385.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 2923326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).