1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine

C20H31NO3 — CID 118119683

IUPAC1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine
SMILESCOc1c(/C=N/CC2OCCO2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H31NO3/c1-19(2,3)15-10-14(12-21-13-17-23-8-9-24-17)18(22-7)16(11-15)20(4,5)6/h10-12,17H,8-9,13H2,1-7H3/b21-12+
InChIKeyUVBZPPGNNLANDL-CIAFOILYSA-N
MW333.47 g/mol
LogP4.08
Rot. Bonds4

About 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine

1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine (PubChem CID 118119683) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine
PubChem CID118119683
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine
SMILESCOc1c(/C=N/CC2OCCO2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H31NO3/c1-19(2,3)15-10-14(12-21-13-17-23-8-9-24-17)18(22-7)16(11-15)20(4,5)6/h10-12,17H,8-9,13H2,1-7H3/b21-12+
InChIKeyUVBZPPGNNLANDL-CIAFOILYSA-N
XLogP4.08
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine?
The IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine (CID 118119683) is 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine?
The canonical SMILES for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine is COc1c(/C=N/CC2OCCO2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine?
The InChIKey is UVBZPPGNNLANDL-CIAFOILYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-19(2,3)15-10-14(12-21-13-17-23-8-9-24-17)18(22-7)16(11-15)20(4,5)6/h10-12,17H,8-9,13H2,1-7H3/b21-12+.
What are the key properties of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine?
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine has a molecular weight of 333.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine is sourced from PubChem (CID 118119683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).