N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline

C25H28N2O2 — CID 90704573

IUPACN-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(NCc3ccccc3)cc1)CC2
InChIInChI=1S/C25H28N2O2/c1-28-24-14-21-12-13-27(18-22(21)15-25(24)29-2)17-20-8-10-23(11-9-20)26-16-19-6-4-3-5-7-19/h3-11,14-15,26H,12-13,16-18H2,1-2H3
InChIKeyGCLSVGQNDXLYRG-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.87
Rot. Bonds7

About N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline

N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline (PubChem CID 90704573) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline.

Molecular Properties

Compound NameN-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
PubChem CID90704573
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(NCc3ccccc3)cc1)CC2
InChIInChI=1S/C25H28N2O2/c1-28-24-14-21-12-13-27(18-22(21)15-25(24)29-2)17-20-8-10-23(11-9-20)26-16-19-6-4-3-5-7-19/h3-11,14-15,26H,12-13,16-18H2,1-2H3
InChIKeyGCLSVGQNDXLYRG-UHFFFAOYSA-N
XLogP4.87
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline with MolForge

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Related Compounds

2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 11213509
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
CID 141405014
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11373829
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The IUPAC name of N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline (CID 90704573) is N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline.
What is the SMILES notation for N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The canonical SMILES for N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline is COc1cc2c(cc1OC)CN(Cc1ccc(NCc3ccccc3)cc1)CC2.
What is the InChIKey of N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The InChIKey is GCLSVGQNDXLYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-28-24-14-21-12-13-27(18-22(21)15-25(24)29-2)17-20-8-10-23(11-9-20)26-16-19-6-4-3-5-7-19/h3-11,14-15,26H,12-13,16-18H2,1-2H3.
What are the key properties of N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline has a molecular weight of 388.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline is sourced from PubChem (CID 90704573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).