1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine

C10H14N2O — CID 163217090

IUPAC1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine
SMILES[2H]C1([2H])NCCc2cc(OC)c(N)cc21
InChIInChI=1S/C10H14N2O/c1-13-10-5-7-2-3-12-6-8(7)4-9(10)11/h4-5,12H,2-3,6,11H2,1H3/i6D2
InChIKeyWYKOLQWGOISOAU-NCYHJHSESA-N
MW180.25 g/mol
LogP0.92
Rot. Bonds1

About 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine

1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine (PubChem CID 163217090) has the molecular formula C10H14N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine.

Molecular Properties

Compound Name1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine
PubChem CID163217090
Molecular FormulaC10H14N2O
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine
SMILES[2H]C1([2H])NCCc2cc(OC)c(N)cc21
InChIInChI=1S/C10H14N2O/c1-13-10-5-7-2-3-12-6-8(7)4-9(10)11/h4-5,12H,2-3,6,11H2,1H3/i6D2
InChIKeyWYKOLQWGOISOAU-NCYHJHSESA-N
XLogP0.92
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5,6,7,8-tetrahydronaphthalen-2-amine;hydrobromide
CID 170999674
5-methoxy-2,3-dihydro-1H-indol-6-amine
CID 72710379
1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinoline
CID 134564811
6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 59441854
2-methoxy-7-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-amine
CID 134579876
7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 82279765
ethane;6-methoxy-7-methyl-1,2,3,4-tetrahydroisoquinoline
CID 166464794
8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 143662042
2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinolin-7-amine
CID 168846425
7-amino-8-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 71755958
3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
CID 67263908
7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 11401769

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine?
The IUPAC name of 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine (CID 163217090) is 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine.
What is the SMILES notation for 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine?
The canonical SMILES for 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine is [2H]C1([2H])NCCc2cc(OC)c(N)cc21.
What is the InChIKey of 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine?
The InChIKey is WYKOLQWGOISOAU-NCYHJHSESA-N. The full InChI is InChI=1S/C10H14N2O/c1-13-10-5-7-2-3-12-6-8(7)4-9(10)11/h4-5,12H,2-3,6,11H2,1H3/i6D2.
What are the key properties of 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine?
1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine has a molecular weight of 180.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine is sourced from PubChem (CID 163217090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).