2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide

C16H25N3O — CID 114524257

IUPAC2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C16H25N3O/c1-4-16(2,3)18-15(20)11-19-9-8-12-6-5-7-14(17)13(12)10-19/h5-7H,4,8-11,17H2,1-3H3,(H,18,20)
InChIKeyDRMGXHZBPYYVIZ-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.93
Rot. Bonds4

About 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide

2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 114524257) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID114524257
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C16H25N3O/c1-4-16(2,3)18-15(20)11-19-9-8-12-6-5-7-14(17)13(12)10-19/h5-7H,4,8-11,17H2,1-3H3,(H,18,20)
InChIKeyDRMGXHZBPYYVIZ-UHFFFAOYSA-N
XLogP1.93
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide (CID 114524257) is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CN1CCc2cccc(N)c2C1.
What is the InChIKey of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is DRMGXHZBPYYVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-16(2,3)18-15(20)11-19-9-8-12-6-5-7-14(17)13(12)10-19/h5-7H,4,8-11,17H2,1-3H3,(H,18,20).
What are the key properties of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide?
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 275.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 114524257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).