2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline

C18H20N2O2 — CID 5377790

IUPAC2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
SMILESCOc1cc2c(cc1OC)/C(=C\c1ccccc1N)NCC2
InChIInChI=1S/C18H20N2O2/c1-21-17-10-12-7-8-20-16(14(12)11-18(17)22-2)9-13-5-3-4-6-15(13)19/h3-6,9-11,20H,7-8,19H2,1-2H3/b16-9+
InChIKeyNYMGFLWMAHEWTG-CXUHLZMHSA-N
MW296.37 g/mol
LogP2.93
Rot. Bonds3

About 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline

2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline (PubChem CID 5377790) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline.

Molecular Properties

Compound Name2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
PubChem CID5377790
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
SMILESCOc1cc2c(cc1OC)/C(=C\c1ccccc1N)NCC2
InChIInChI=1S/C18H20N2O2/c1-21-17-10-12-7-8-20-16(14(12)11-18(17)22-2)9-13-5-3-4-6-15(13)19/h3-6,9-11,20H,7-8,19H2,1-2H3/b16-9+
InChIKeyNYMGFLWMAHEWTG-CXUHLZMHSA-N
XLogP2.93
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
CID 4909470
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
(2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile
CID 11278183
6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
CID 4906440
5-methoxy-2,3-dihydro-1H-indol-6-amine
CID 72710379
6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
CID 162949981
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 6532857
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 6236084
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 4966710
6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
CID 4911292

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline?
The IUPAC name of 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline (CID 5377790) is 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline.
What is the SMILES notation for 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline?
The canonical SMILES for 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline is COc1cc2c(cc1OC)/C(=C\c1ccccc1N)NCC2.
What is the InChIKey of 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline?
The InChIKey is NYMGFLWMAHEWTG-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-21-17-10-12-7-8-20-16(14(12)11-18(17)22-2)9-13-5-3-4-6-15(13)19/h3-6,9-11,20H,7-8,19H2,1-2H3/b16-9+.
What are the key properties of 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline?
2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline has a molecular weight of 296.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline is sourced from PubChem (CID 5377790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).