N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine

C18H18Cl2N2 — CID 70905988

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine
SMILESC/C=N/c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C18H18Cl2N2/c1-3-21-14-6-4-12(5-7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h3-9,16H,10-11H2,1-2H3/b21-3+
InChIKeyQTFZEEXKACVJSN-WSVFEZOKSA-N
MW333.26 g/mol
LogP5.29
Rot. Bonds2

About N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine (PubChem CID 70905988) has the molecular formula C18H18Cl2N2 and a molecular weight of 333.26 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine
PubChem CID70905988
Molecular FormulaC18H18Cl2N2
Molecular Weight333.26 g/mol
Exact Mass332.08
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine
SMILESC/C=N/c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C18H18Cl2N2/c1-3-21-14-6-4-12(5-7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h3-9,16H,10-11H2,1-2H3/b21-3+
InChIKeyQTFZEEXKACVJSN-WSVFEZOKSA-N
XLogP5.29
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine (CID 70905988) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine is C/C=N/c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine?
The InChIKey is QTFZEEXKACVJSN-WSVFEZOKSA-N. The full InChI is InChI=1S/C18H18Cl2N2/c1-3-21-14-6-4-12(5-7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h3-9,16H,10-11H2,1-2H3/b21-3+.
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine has a molecular weight of 333.26 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanimine is sourced from PubChem (CID 70905988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).