8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline

C16H25N — CID 155242264

IUPAC8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)N1CCc2cccc(C(C)(C)C)c2C1
InChIInChI=1S/C16H25N/c1-12(2)17-10-9-13-7-6-8-15(14(13)11-17)16(3,4)5/h6-8,12H,9-11H2,1-5H3
InChIKeyMSAWEPAFWYZWCM-UHFFFAOYSA-N
MW231.38 g/mol
LogP3.75
Rot. Bonds1

About 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline

8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 155242264) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID155242264
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)N1CCc2cccc(C(C)(C)C)c2C1
InChIInChI=1S/C16H25N/c1-12(2)17-10-9-13-7-6-8-15(14(13)11-17)16(3,4)5/h6-8,12H,9-11H2,1-5H3
InChIKeyMSAWEPAFWYZWCM-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline (CID 155242264) is 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline is CC(C)N1CCc2cccc(C(C)(C)C)c2C1.
What is the InChIKey of 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MSAWEPAFWYZWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-12(2)17-10-9-13-7-6-8-15(14(13)11-17)16(3,4)5/h6-8,12H,9-11H2,1-5H3.
What are the key properties of 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 231.38 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155242264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).