N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine

C19H21NO3 — CID 174160901

IUPACN-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine
SMILESCC(C)=NOc1cccc(-c2cccc(C)c2C2OCCO2)c1
InChIInChI=1S/C19H21NO3/c1-13(2)20-23-16-8-5-7-15(12-16)17-9-4-6-14(3)18(17)19-21-10-11-22-19/h4-9,12,19H,10-11H2,1-3H3
InChIKeyUBNILBCLHCOLNC-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.48
Rot. Bonds4

About N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine

N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine (PubChem CID 174160901) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine
PubChem CID174160901
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine
SMILESCC(C)=NOc1cccc(-c2cccc(C)c2C2OCCO2)c1
InChIInChI=1S/C19H21NO3/c1-13(2)20-23-16-8-5-7-15(12-16)17-9-4-6-14(3)18(17)19-21-10-11-22-19/h4-9,12,19H,10-11H2,1-3H3
InChIKeyUBNILBCLHCOLNC-UHFFFAOYSA-N
XLogP4.48
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine?
The IUPAC name of N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine (CID 174160901) is N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine.
What is the SMILES notation for N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine?
The canonical SMILES for N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine is CC(C)=NOc1cccc(-c2cccc(C)c2C2OCCO2)c1.
What is the InChIKey of N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine?
The InChIKey is UBNILBCLHCOLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13(2)20-23-16-8-5-7-15(12-16)17-9-4-6-14(3)18(17)19-21-10-11-22-19/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine?
N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine has a molecular weight of 311.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-dioxolan-2-yl)-3-methylphenyl]phenoxy]propan-2-imine is sourced from PubChem (CID 174160901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).