3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine

C19H21N3O2 — CID 4189502

IUPAC3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine
SMILESCc1cc2c(cc1C)C(Nc1ccc([N+](=O)[O-])cc1)=NC(C)(C)C2
InChIInChI=1S/C19H21N3O2/c1-12-9-14-11-19(3,4)21-18(17(14)10-13(12)2)20-15-5-7-16(8-6-15)22(23)24/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyYCELTSYTAHNUAJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.41
Rot. Bonds2

About 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine

3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine (PubChem CID 4189502) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine.

Molecular Properties

Compound Name3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine
PubChem CID4189502
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine
SMILESCc1cc2c(cc1C)C(Nc1ccc([N+](=O)[O-])cc1)=NC(C)(C)C2
InChIInChI=1S/C19H21N3O2/c1-12-9-14-11-19(3,4)21-18(17(14)10-13(12)2)20-15-5-7-16(8-6-15)22(23)24/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyYCELTSYTAHNUAJ-UHFFFAOYSA-N
XLogP4.41
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine?
The IUPAC name of 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine (CID 4189502) is 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine.
What is the SMILES notation for 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine?
The canonical SMILES for 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine is Cc1cc2c(cc1C)C(Nc1ccc([N+](=O)[O-])cc1)=NC(C)(C)C2.
What is the InChIKey of 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine?
The InChIKey is YCELTSYTAHNUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-12-9-14-11-19(3,4)21-18(17(14)10-13(12)2)20-15-5-7-16(8-6-15)22(23)24/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine?
3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine has a molecular weight of 323.40 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,7-tetramethyl-N-(4-nitrophenyl)-4H-isoquinolin-1-amine is sourced from PubChem (CID 4189502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).