N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine

C21H27NO3 — CID 174160888

IUPACN-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine
SMILESCCOC(OCC)c1ccccc1-c1cccc(ON=C(C)C)c1C
InChIInChI=1S/C21H27NO3/c1-6-23-21(24-7-2)19-12-9-8-11-18(19)17-13-10-14-20(16(17)5)25-22-15(3)4/h8-14,21H,6-7H2,1-5H3
InChIKeyJRXPKNZDHRDXTP-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.51
Rot. Bonds8

About N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine

N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine (PubChem CID 174160888) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine
PubChem CID174160888
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine
SMILESCCOC(OCC)c1ccccc1-c1cccc(ON=C(C)C)c1C
InChIInChI=1S/C21H27NO3/c1-6-23-21(24-7-2)19-12-9-8-11-18(19)17-13-10-14-20(16(17)5)25-22-15(3)4/h8-14,21H,6-7H2,1-5H3
InChIKeyJRXPKNZDHRDXTP-UHFFFAOYSA-N
XLogP5.51
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine 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 N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine?
The IUPAC name of N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine (CID 174160888) is N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine.
What is the SMILES notation for N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine?
The canonical SMILES for N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine is CCOC(OCC)c1ccccc1-c1cccc(ON=C(C)C)c1C.
What is the InChIKey of N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine?
The InChIKey is JRXPKNZDHRDXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-6-23-21(24-7-2)19-12-9-8-11-18(19)17-13-10-14-20(16(17)5)25-22-15(3)4/h8-14,21H,6-7H2,1-5H3.
What are the key properties of N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine?
N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine has a molecular weight of 341.45 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diethoxymethyl)phenyl]-2-methylphenoxy]propan-2-imine is sourced from PubChem (CID 174160888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).