4-tert-butyl-1-propan-2-ylisoquinoline

C16H21N — CID 170136172

IUPAC4-tert-butyl-1-propan-2-ylisoquinoline
SMILESCC(C)c1ncc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C16H21N/c1-11(2)15-13-9-7-6-8-12(13)14(10-17-15)16(3,4)5/h6-11H,1-5H3
InChIKeyNMBZMDGMBIZELF-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.66
Rot. Bonds1

About 4-tert-butyl-1-propan-2-ylisoquinoline

4-tert-butyl-1-propan-2-ylisoquinoline (PubChem CID 170136172) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-tert-butyl-1-propan-2-ylisoquinoline.

Molecular Properties

Compound Name4-tert-butyl-1-propan-2-ylisoquinoline
PubChem CID170136172
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name4-tert-butyl-1-propan-2-ylisoquinoline
SMILESCC(C)c1ncc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C16H21N/c1-11(2)15-13-9-7-6-8-12(13)14(10-17-15)16(3,4)5/h6-11H,1-5H3
InChIKeyNMBZMDGMBIZELF-UHFFFAOYSA-N
XLogP4.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-propan-2-ylisoquinoline?
The IUPAC name of 4-tert-butyl-1-propan-2-ylisoquinoline (CID 170136172) is 4-tert-butyl-1-propan-2-ylisoquinoline.
What is the SMILES notation for 4-tert-butyl-1-propan-2-ylisoquinoline?
The canonical SMILES for 4-tert-butyl-1-propan-2-ylisoquinoline is CC(C)c1ncc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 4-tert-butyl-1-propan-2-ylisoquinoline?
The InChIKey is NMBZMDGMBIZELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-11(2)15-13-9-7-6-8-12(13)14(10-17-15)16(3,4)5/h6-11H,1-5H3.
What are the key properties of 4-tert-butyl-1-propan-2-ylisoquinoline?
4-tert-butyl-1-propan-2-ylisoquinoline has a molecular weight of 227.35 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-propan-2-ylisoquinoline is sourced from PubChem (CID 170136172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).