5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine

C18H19N3O — CID 14558052

IUPAC5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C18H19N3O/c1-18(2,3)11-4-6-12(7-5-11)22-13-8-9-14-15(10-13)17(20)21-16(14)19/h4-10H,1-3H3,(H3,19,20,21)
InChIKeyGFHQQVOZQHHZDG-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.82
Rot. Bonds2

About 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine

5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine (PubChem CID 14558052) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine
PubChem CID14558052
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C18H19N3O/c1-18(2,3)11-4-6-12(7-5-11)22-13-8-9-14-15(10-13)17(20)21-16(14)19/h4-10H,1-3H3,(H3,19,20,21)
InChIKeyGFHQQVOZQHHZDG-UHFFFAOYSA-N
XLogP3.82
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US9918985, Example 20t Isomer 2
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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine?
The IUPAC name of 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine (CID 14558052) is 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine.
What is the SMILES notation for 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine?
The canonical SMILES for 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine?
The InChIKey is GFHQQVOZQHHZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-18(2,3)11-4-6-12(7-5-11)22-13-8-9-14-15(10-13)17(20)21-16(14)19/h4-10H,1-3H3,(H3,19,20,21).
What are the key properties of 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine?
5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine has a molecular weight of 293.37 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenoxy)-3-iminoisoindol-1-amine is sourced from PubChem (CID 14558052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).