(E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine

C20H25NO2 — CID 14562485

IUPAC(E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine
SMILESCc1cccc(Cc2ccc(OCC/C=N/OC(C)C)cc2)c1
InChIInChI=1S/C20H25NO2/c1-16(2)23-21-12-5-13-22-20-10-8-18(9-11-20)15-19-7-4-6-17(3)14-19/h4,6-12,14,16H,5,13,15H2,1-3H3/b21-12+
InChIKeyQLEWKHFBRQHELK-CIAFOILYSA-N
MW311.43 g/mol
LogP4.77
Rot. Bonds8

About (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine

(E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine (PubChem CID 14562485) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine.

Molecular Properties

Compound Name(E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine
PubChem CID14562485
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine
SMILESCc1cccc(Cc2ccc(OCC/C=N/OC(C)C)cc2)c1
InChIInChI=1S/C20H25NO2/c1-16(2)23-21-12-5-13-22-20-10-8-18(9-11-20)15-19-7-4-6-17(3)14-19/h4,6-12,14,16H,5,13,15H2,1-3H3/b21-12+
InChIKeyQLEWKHFBRQHELK-CIAFOILYSA-N
XLogP4.77
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine?
The IUPAC name of (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine (CID 14562485) is (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine.
What is the SMILES notation for (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine?
The canonical SMILES for (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine is Cc1cccc(Cc2ccc(OCC/C=N/OC(C)C)cc2)c1.
What is the InChIKey of (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine?
The InChIKey is QLEWKHFBRQHELK-CIAFOILYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-16(2)23-21-12-5-13-22-20-10-8-18(9-11-20)15-19-7-4-6-17(3)14-19/h4,6-12,14,16H,5,13,15H2,1-3H3/b21-12+.
What are the key properties of (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine?
(E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine has a molecular weight of 311.43 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine is sourced from PubChem (CID 14562485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).