2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine

C29H33NO2 — CID 144704032

IUPAC2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine
SMILESCOc1ccc(OCC(C)(C)CC(C)C)cc1C(=C=Nc1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO2/c1-22(2)19-29(3,4)21-32-25-16-17-28(31-5)26(18-25)27(23-12-8-6-9-13-23)20-30-24-14-10-7-11-15-24/h6-18,22H,19,21H2,1-5H3
InChIKeyKNMQEBLMFLJPTP-UHFFFAOYSA-N
MW427.59 g/mol
LogP7.58
Rot. Bonds9

About 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine

2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine (PubChem CID 144704032) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine.

Molecular Properties

Compound Name2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine
PubChem CID144704032
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine
SMILESCOc1ccc(OCC(C)(C)CC(C)C)cc1C(=C=Nc1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO2/c1-22(2)19-29(3,4)21-32-25-16-17-28(31-5)26(18-25)27(23-12-8-6-9-13-23)20-30-24-14-10-7-11-15-24/h6-18,22H,19,21H2,1-5H3
InChIKeyKNMQEBLMFLJPTP-UHFFFAOYSA-N
XLogP7.58
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine?
The IUPAC name of 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine (CID 144704032) is 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine.
What is the SMILES notation for 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine?
The canonical SMILES for 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine is COc1ccc(OCC(C)(C)CC(C)C)cc1C(=C=Nc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine?
The InChIKey is KNMQEBLMFLJPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-22(2)19-29(3,4)21-32-25-16-17-28(31-5)26(18-25)27(23-12-8-6-9-13-23)20-30-24-14-10-7-11-15-24/h6-18,22H,19,21H2,1-5H3.
What are the key properties of 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine?
2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine has a molecular weight of 427.59 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-(2,2,4-trimethylpentoxy)phenyl]-N,2-diphenylethenimine is sourced from PubChem (CID 144704032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).