3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine

C19H16N4 — CID 163406172

IUPAC3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine
SMILES[H]/N=C1\N=C(N)c2cc3ccc(Nc4ccc(C)cc4)cc3cc21
InChIInChI=1S/C19H16N4/c1-11-2-5-14(6-3-11)22-15-7-4-12-9-16-17(10-13(12)8-15)19(21)23-18(16)20/h2-10,22H,1H3,(H3,20,21,23)
InChIKeyYIIDSVYCCHEPKO-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.94
Rot. Bonds2

About 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine

3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine (PubChem CID 163406172) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine.

Molecular Properties

Compound Name3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine
PubChem CID163406172
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine
SMILES[H]/N=C1\N=C(N)c2cc3ccc(Nc4ccc(C)cc4)cc3cc21
InChIInChI=1S/C19H16N4/c1-11-2-5-14(6-3-11)22-15-7-4-12-9-16-17(10-13(12)8-15)19(21)23-18(16)20/h2-10,22H,1H3,(H3,20,21,23)
InChIKeyYIIDSVYCCHEPKO-UHFFFAOYSA-N
XLogP3.94
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.94
H-Bond Donors ≤ 53
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 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine?
The IUPAC name of 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine (CID 163406172) is 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine.
What is the SMILES notation for 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine?
The canonical SMILES for 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine is [H]/N=C1\N=C(N)c2cc3ccc(Nc4ccc(C)cc4)cc3cc21.
What is the InChIKey of 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine?
The InChIKey is YIIDSVYCCHEPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4/c1-11-2-5-14(6-3-11)22-15-7-4-12-9-16-17(10-13(12)8-15)19(21)23-18(16)20/h2-10,22H,1H3,(H3,20,21,23).
What are the key properties of 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine?
3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine has a molecular weight of 300.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-6-N-(4-methylphenyl)benzo[f]isoindole-1,6-diamine is sourced from PubChem (CID 163406172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).