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

C18H18ClN3 — CID 6894587

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine
SMILESCC1(C)Cc2ccccc2C(N/N=C/c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H18ClN3/c1-18(2)11-14-5-3-4-6-16(14)17(21-18)22-20-12-13-7-9-15(19)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,22)/b20-12+
InChIKeyVHCUIMYQMABKLH-UDWIEESQSA-N
MW311.82 g/mol
LogP4.05
Rot. Bonds2

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

N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine (PubChem CID 6894587) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine
PubChem CID6894587
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine
SMILESCC1(C)Cc2ccccc2C(N/N=C/c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H18ClN3/c1-18(2)11-14-5-3-4-6-16(14)17(21-18)22-20-12-13-7-9-15(19)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,22)/b20-12+
InChIKeyVHCUIMYQMABKLH-UDWIEESQSA-N
XLogP4.05
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine (CID 6894587) is N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine is CC1(C)Cc2ccccc2C(N/N=C/c2ccc(Cl)cc2)=N1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine?
The InChIKey is VHCUIMYQMABKLH-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-18(2)11-14-5-3-4-6-16(14)17(21-18)22-20-12-13-7-9-15(19)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,22)/b20-12+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine?
N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine has a molecular weight of 311.82 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-3,3-dimethyl-4H-isoquinolin-1-amine is sourced from PubChem (CID 6894587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).