1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C14H20N2O — CID 57259590

IUPAC1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)(C)C1NC(C(N)=O)Cc2ccccc21
InChIInChI=1S/C14H20N2O/c1-14(2,3)12-10-7-5-4-6-9(10)8-11(16-12)13(15)17/h4-7,11-12,16H,8H2,1-3H3,(H2,15,17)
InChIKeyOCTRISKSYHLRII-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.77
Rot. Bonds1

About 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 57259590) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID57259590
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)(C)C1NC(C(N)=O)Cc2ccccc21
InChIInChI=1S/C14H20N2O/c1-14(2,3)12-10-7-5-4-6-9(10)8-11(16-12)13(15)17/h4-7,11-12,16H,8H2,1-3H3,(H2,15,17)
InChIKeyOCTRISKSYHLRII-UHFFFAOYSA-N
XLogP1.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 57259590) is 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)(C)C1NC(C(N)=O)Cc2ccccc21.
What is the InChIKey of 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is OCTRISKSYHLRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)12-10-7-5-4-6-9(10)8-11(16-12)13(15)17/h4-7,11-12,16H,8H2,1-3H3,(H2,15,17).
What are the key properties of 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 232.33 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 57259590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).