N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride

C24H25ClN2O2 — CID 70505599

IUPACN-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
SMILESCOc1cc2c(cc1OC)C(CN(c1ccccc1)c1ccccc1)=NCC2.Cl
InChIInChI=1S/C24H24N2O2.ClH/c1-27-23-15-18-13-14-25-22(21(18)16-24(23)28-2)17-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,15-16H,13-14,17H2,1-2H3;1H
InChIKeyODKSIQAYLRCGHP-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.31
Rot. Bonds6

About N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride

N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride (PubChem CID 70505599) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride.

Molecular Properties

Compound NameN-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
PubChem CID70505599
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC NameN-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
SMILESCOc1cc2c(cc1OC)C(CN(c1ccccc1)c1ccccc1)=NCC2.Cl
InChIInChI=1S/C24H24N2O2.ClH/c1-27-23-15-18-13-14-25-22(21(18)16-24(23)28-2)17-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,15-16H,13-14,17H2,1-2H3;1H
InChIKeyODKSIQAYLRCGHP-UHFFFAOYSA-N
XLogP5.31
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride?
The IUPAC name of N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride (CID 70505599) is N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride.
What is the SMILES notation for N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride?
The canonical SMILES for N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride is COc1cc2c(cc1OC)C(CN(c1ccccc1)c1ccccc1)=NCC2.Cl.
What is the InChIKey of N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride?
The InChIKey is ODKSIQAYLRCGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2.ClH/c1-27-23-15-18-13-14-25-22(21(18)16-24(23)28-2)17-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,15-16H,13-14,17H2,1-2H3;1H.
What are the key properties of N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride?
N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride is sourced from PubChem (CID 70505599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).