3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine

C18H18N4O2 — CID 761510

IUPAC3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine
SMILESCC1(C)Cc2ccccc2C(NN=Cc2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C18H18N4O2/c1-18(2)11-14-5-3-4-6-16(14)17(20-18)21-19-12-13-7-9-15(10-8-13)22(23)24/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyVNCMMMOEKHILMX-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.30
Rot. Bonds3

About 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine

3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine (PubChem CID 761510) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine
PubChem CID761510
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine
SMILESCC1(C)Cc2ccccc2C(NN=Cc2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C18H18N4O2/c1-18(2)11-14-5-3-4-6-16(14)17(20-18)21-19-12-13-7-9-15(10-8-13)22(23)24/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyVNCMMMOEKHILMX-UHFFFAOYSA-N
XLogP3.30
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine (CID 761510) is 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine is CC1(C)Cc2ccccc2C(NN=Cc2ccc([N+](=O)[O-])cc2)=N1.
What is the InChIKey of 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine?
The InChIKey is VNCMMMOEKHILMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-18(2)11-14-5-3-4-6-16(14)17(20-18)21-19-12-13-7-9-15(10-8-13)22(23)24/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine?
3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine has a molecular weight of 322.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(4-nitrophenyl)methylideneamino]-4H-isoquinolin-1-amine is sourced from PubChem (CID 761510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).