2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine

C16H26N2O2 — CID 66179221

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine
SMILESCOC(CC(C)(CN)N1CCc2ccccc2C1)OC
InChIInChI=1S/C16H26N2O2/c1-16(12-17,10-15(19-2)20-3)18-9-8-13-6-4-5-7-14(13)11-18/h4-7,15H,8-12,17H2,1-3H3
InChIKeyMKGJDQKTVTURCG-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.77
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine (PubChem CID 66179221) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine
PubChem CID66179221
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine
SMILESCOC(CC(C)(CN)N1CCc2ccccc2C1)OC
InChIInChI=1S/C16H26N2O2/c1-16(12-17,10-15(19-2)20-3)18-9-8-13-6-4-5-7-14(13)11-18/h4-7,15H,8-12,17H2,1-3H3
InChIKeyMKGJDQKTVTURCG-UHFFFAOYSA-N
XLogP1.77
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine (CID 66179221) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine is COC(CC(C)(CN)N1CCc2ccccc2C1)OC.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine?
The InChIKey is MKGJDQKTVTURCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(12-17,10-15(19-2)20-3)18-9-8-13-6-4-5-7-14(13)11-18/h4-7,15H,8-12,17H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine has a molecular weight of 278.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine is sourced from PubChem (CID 66179221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).