4-tert-butyl-1,2-dimethyl-3H-isoquinoline

C15H21N — CID 58596470

IUPAC4-tert-butyl-1,2-dimethyl-3H-isoquinoline
SMILESCC1=c2ccccc2=C(C(C)(C)C)CN1C
InChIInChI=1S/C15H21N/c1-11-12-8-6-7-9-13(12)14(10-16(11)5)15(2,3)4/h6-9H,10H2,1-5H3
InChIKeyPXOMCBUGFCIUGN-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.96
Rot. Bonds

About 4-tert-butyl-1,2-dimethyl-3H-isoquinoline

4-tert-butyl-1,2-dimethyl-3H-isoquinoline (PubChem CID 58596470) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethyl-3H-isoquinoline.

Molecular Properties

Compound Name4-tert-butyl-1,2-dimethyl-3H-isoquinoline
PubChem CID58596470
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name4-tert-butyl-1,2-dimethyl-3H-isoquinoline
SMILESCC1=c2ccccc2=C(C(C)(C)C)CN1C
InChIInChI=1S/C15H21N/c1-11-12-8-6-7-9-13(12)14(10-16(11)5)15(2,3)4/h6-9H,10H2,1-5H3
InChIKeyPXOMCBUGFCIUGN-UHFFFAOYSA-N
XLogP1.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dimethyl-3H-isoquinoline?
The IUPAC name of 4-tert-butyl-1,2-dimethyl-3H-isoquinoline (CID 58596470) is 4-tert-butyl-1,2-dimethyl-3H-isoquinoline.
What is the SMILES notation for 4-tert-butyl-1,2-dimethyl-3H-isoquinoline?
The canonical SMILES for 4-tert-butyl-1,2-dimethyl-3H-isoquinoline is CC1=c2ccccc2=C(C(C)(C)C)CN1C.
What is the InChIKey of 4-tert-butyl-1,2-dimethyl-3H-isoquinoline?
The InChIKey is PXOMCBUGFCIUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-11-12-8-6-7-9-13(12)14(10-16(11)5)15(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of 4-tert-butyl-1,2-dimethyl-3H-isoquinoline?
4-tert-butyl-1,2-dimethyl-3H-isoquinoline has a molecular weight of 215.34 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-dimethyl-3H-isoquinoline is sourced from PubChem (CID 58596470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).