4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine

C21H18N2 — CID 171576489

IUPAC4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine
SMILESCc1cc(C)cc(-c2nccc3c2ccc2cc(N)ccc23)c1
InChIInChI=1S/C21H18N2/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22)4-6-18(15)19(20)7-8-23-21/h3-12H,22H2,1-2H3
InChIKeyDPKCNKSHLUYPJH-UHFFFAOYSA-N
MW298.39 g/mol
LogP5.25
Rot. Bonds1

About 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine

4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine (PubChem CID 171576489) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine
PubChem CID171576489
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine
SMILESCc1cc(C)cc(-c2nccc3c2ccc2cc(N)ccc23)c1
InChIInChI=1S/C21H18N2/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22)4-6-18(15)19(20)7-8-23-21/h3-12H,22H2,1-2H3
InChIKeyDPKCNKSHLUYPJH-UHFFFAOYSA-N
XLogP5.25
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine?
The IUPAC name of 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine (CID 171576489) is 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine.
What is the SMILES notation for 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine?
The canonical SMILES for 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine is Cc1cc(C)cc(-c2nccc3c2ccc2cc(N)ccc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine?
The InChIKey is DPKCNKSHLUYPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22)4-6-18(15)19(20)7-8-23-21/h3-12H,22H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine?
4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine has a molecular weight of 298.39 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine is sourced from PubChem (CID 171576489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).