1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine

C17H26N2O — CID 15004265

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine
SMILESCOC[C@@H](/N=C/N1CCc2ccccc2C1)C(C)(C)C
InChIInChI=1S/C17H26N2O/c1-17(2,3)16(12-20-4)18-13-19-10-9-14-7-5-6-8-15(14)11-19/h5-8,13,16H,9-12H2,1-4H3/b18-13+/t16-/m1/s1
InChIKeyFDYMUSDYWPDOED-APVMCDBPSA-N
MW274.41 g/mol
LogP3.13
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine

1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine (PubChem CID 15004265) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine
PubChem CID15004265
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine
SMILESCOC[C@@H](/N=C/N1CCc2ccccc2C1)C(C)(C)C
InChIInChI=1S/C17H26N2O/c1-17(2,3)16(12-20-4)18-13-19-10-9-14-7-5-6-8-15(14)11-19/h5-8,13,16H,9-12H2,1-4H3/b18-13+/t16-/m1/s1
InChIKeyFDYMUSDYWPDOED-APVMCDBPSA-N
XLogP3.13
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
CID 11728169
2-(2-methylprop-1-enyl)-3,4-dihydro-1H-isoquinoline
CID 165368262
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
CID 55080824
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
5-methoxy-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentan-1-amine
CID 103391890
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine
CID 66179221
1-(1-methoxypropan-2-yloxy)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-2-ol
CID 106992102
2-methyl-3,4-dihydro-1H-isoquinoline;propane;prop-1-ene
CID 143297681
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine
CID 62575146
(2S)-3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-amine
CID 112736651
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine (CID 15004265) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine is COC[C@@H](/N=C/N1CCc2ccccc2C1)C(C)(C)C.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine?
The InChIKey is FDYMUSDYWPDOED-APVMCDBPSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)16(12-20-4)18-13-19-10-9-14-7-5-6-8-15(14)11-19/h5-8,13,16H,9-12H2,1-4H3/b18-13+/t16-/m1/s1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine has a molecular weight of 274.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine is sourced from PubChem (CID 15004265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).