7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline

C17H27N — CID 139483291

IUPAC7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline
SMILESCC(C)(C)C1CCc2ccncc2C1C(C)(C)C
InChIInChI=1S/C17H27N/c1-16(2,3)14-8-7-12-9-10-18-11-13(12)15(14)17(4,5)6/h9-11,14-15H,7-8H2,1-6H3
InChIKeyJEJRUFDSRCGRLO-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.82
Rot. Bonds

About 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline

7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline (PubChem CID 139483291) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline
PubChem CID139483291
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline
SMILESCC(C)(C)C1CCc2ccncc2C1C(C)(C)C
InChIInChI=1S/C17H27N/c1-16(2,3)14-8-7-12-9-10-18-11-13(12)15(14)17(4,5)6/h9-11,14-15H,7-8H2,1-6H3
InChIKeyJEJRUFDSRCGRLO-UHFFFAOYSA-N
XLogP4.82
TPSA12.89 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 ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Isoquinoline
CID 8405
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
3-Butylpyridine
CID 10874
3-Pentylpyridine
CID 238307
Lauryl Isoquinolinium Bromide
CID 7132
3-Phenylpyridine
CID 13886
4-(3-Phenylpropyl)pyridine
CID 74937
3-Ethyl-4-methylpyridine
CID 68254
3-Isobutyl pyridine
CID 61715

Frequently Asked Questions

What is the IUPAC name of 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline (CID 139483291) is 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline is CC(C)(C)C1CCc2ccncc2C1C(C)(C)C.
What is the InChIKey of 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is JEJRUFDSRCGRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-16(2,3)14-8-7-12-9-10-18-11-13(12)15(14)17(4,5)6/h9-11,14-15H,7-8H2,1-6H3.
What are the key properties of 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline?
7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 245.41 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 139483291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).