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

C17H27N — CID 91312215

IUPAC4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane
SMILESCC.CC1=c2ccccc2=C(C(C)(C)C)CN1C
InChIInChI=1S/C15H21N.C2H6/c1-11-12-8-6-7-9-13(12)14(10-16(11)5)15(2,3)4;1-2/h6-9H,10H2,1-5H3;1-2H3
InChIKeyQFMYOCWCQKJJGT-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.98
Rot. Bonds

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

4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane (PubChem CID 91312215) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane.

Molecular Properties

Compound Name4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane
PubChem CID91312215
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane
SMILESCC.CC1=c2ccccc2=C(C(C)(C)C)CN1C
InChIInChI=1S/C15H21N.C2H6/c1-11-12-8-6-7-9-13(12)14(10-16(11)5)15(2,3)4;1-2/h6-9H,10H2,1-5H3;1-2H3
InChIKeyQFMYOCWCQKJJGT-UHFFFAOYSA-N
XLogP2.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.98
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;ethane?
The IUPAC name of 4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane (CID 91312215) is 4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane.
What is the SMILES notation for 4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane?
The canonical SMILES for 4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane is CC.CC1=c2ccccc2=C(C(C)(C)C)CN1C.
What is the InChIKey of 4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane?
The InChIKey is QFMYOCWCQKJJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N.C2H6/c1-11-12-8-6-7-9-13(12)14(10-16(11)5)15(2,3)4;1-2/h6-9H,10H2,1-5H3;1-2H3.
What are the key properties of 4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane?
4-tert-butyl-1,2-dimethyl-3H-isoquinoline;ethane has a molecular weight of 245.41 g/mol, XLogP of 2.98, 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;ethane is sourced from PubChem (CID 91312215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).