4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol

C19H21NO3 — CID 71519741

IUPAC4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1/N=C/c1cccc2c1OCO2
InChIInChI=1S/C19H21NO3/c1-12-8-16(21)14(19(2,3)4)9-15(12)20-10-13-6-5-7-17-18(13)23-11-22-17/h5-10,21H,11H2,1-4H3/b20-10+
InChIKeyBZJSWBHCUDNXOM-KEBDBYFISA-N
MW311.38 g/mol
LogP4.48
Rot. Bonds2

About 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol

4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol (PubChem CID 71519741) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol
PubChem CID71519741
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1/N=C/c1cccc2c1OCO2
InChIInChI=1S/C19H21NO3/c1-12-8-16(21)14(19(2,3)4)9-15(12)20-10-13-6-5-7-17-18(13)23-11-22-17/h5-10,21H,11H2,1-4H3/b20-10+
InChIKeyBZJSWBHCUDNXOM-KEBDBYFISA-N
XLogP4.48
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(2-hydroxyphenyl)methylideneamino]-5-methylphenol
CID 135689629
N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide
CID 45109154
4-[(Z)-prop-1-enyl]-1,3-benzodioxole
CID 89214713
ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate
CID 45109131
3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol
CID 1377771
1-(3-tert-butyl-2-methylphenyl)-N-(2-methylphenyl)methanimine
CID 59926441
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,4,6-trimethylphenyl]iminomethyl]phenol
CID 136835974
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
CID 825693
4-(2-methylphenyl)-1,3-benzodioxole
CID 22344656
2-(1,3-benzodioxol-4-yl)-2-methylpropanal
CID 83685028
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2-tert-butyl-6-[[2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]phenol
CID 140501402

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol?
The IUPAC name of 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol (CID 71519741) is 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol.
What is the SMILES notation for 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol?
The canonical SMILES for 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol is Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1cccc2c1OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol?
The InChIKey is BZJSWBHCUDNXOM-KEBDBYFISA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-8-16(21)14(19(2,3)4)9-15(12)20-10-13-6-5-7-17-18(13)23-11-22-17/h5-10,21H,11H2,1-4H3/b20-10+.
What are the key properties of 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol?
4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol has a molecular weight of 311.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol is sourced from PubChem (CID 71519741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).