6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine

C24H33N3O — CID 10915879

IUPAC6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc21
InChIInChI=1S/C24H33N3O/c1-6-8-9-15(7-2)14-28-21-12-17(24(3,4)5)10-16-11-19-20(13-18(16)21)23(26)27-22(19)25/h10-13,15H,6-9,14H2,1-5H3,(H3,25,26,27)
InChIKeyFJOZOVLEYHICHX-UHFFFAOYSA-N
MW379.55 g/mol
LogP5.78
Rot. Bonds7

About 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine

6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine (PubChem CID 10915879) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine.

Molecular Properties

Compound Name6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine
PubChem CID10915879
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc21
InChIInChI=1S/C24H33N3O/c1-6-8-9-15(7-2)14-28-21-12-17(24(3,4)5)10-16-11-19-20(13-18(16)21)23(26)27-22(19)25/h10-13,15H,6-9,14H2,1-5H3,(H3,25,26,27)
InChIKeyFJOZOVLEYHICHX-UHFFFAOYSA-N
XLogP5.78
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine?
The IUPAC name of 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine (CID 10915879) is 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine.
What is the SMILES notation for 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine?
The canonical SMILES for 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine is [H]/N=C1\N=C(N)c2cc3c(OCC(CC)CCCC)cc(C(C)(C)C)cc3cc21.
What is the InChIKey of 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine?
The InChIKey is FJOZOVLEYHICHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-6-8-9-15(7-2)14-28-21-12-17(24(3,4)5)10-16-11-19-20(13-18(16)21)23(26)27-22(19)25/h10-13,15H,6-9,14H2,1-5H3,(H3,25,26,27).
What are the key properties of 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine?
6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine has a molecular weight of 379.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-(2-ethylhexoxy)-3-iminobenzo[f]isoindol-1-amine is sourced from PubChem (CID 10915879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).