1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine

C30H54N2 — CID 158171713

IUPAC1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine
SMILESCC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1c2ccccc2CCN1C(C)(C)C
InChIInChI=1S/C17H27N.C13H27N/c1-16(2,3)15-14-10-8-7-9-13(14)11-12-18(15)17(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6/h7-10,15H,11-12H2,1-6H3;11H,7-10H2,1-6H3
InChIKeyFXNMKFKKFXDYDE-UHFFFAOYSA-N
MW442.78 g/mol
LogP8.12
Rot. Bonds

About 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine

1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine (PubChem CID 158171713) has the molecular formula C30H54N2 and a molecular weight of 442.78 g/mol. Its IUPAC name is 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine.

Molecular Properties

Compound Name1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine
PubChem CID158171713
Molecular FormulaC30H54N2
Molecular Weight442.78 g/mol
Exact Mass442.43
IUPAC Name1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine
SMILESCC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1c2ccccc2CCN1C(C)(C)C
InChIInChI=1S/C17H27N.C13H27N/c1-16(2,3)15-14-10-8-7-9-13(14)11-12-18(15)17(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6/h7-10,15H,11-12H2,1-6H3;11H,7-10H2,1-6H3
InChIKeyFXNMKFKKFXDYDE-UHFFFAOYSA-N
XLogP8.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine?
The IUPAC name of 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine (CID 158171713) is 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine.
What is the SMILES notation for 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine?
The canonical SMILES for 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine is CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1c2ccccc2CCN1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine?
The InChIKey is FXNMKFKKFXDYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N.C13H27N/c1-16(2,3)15-14-10-8-7-9-13(14)11-12-18(15)17(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6/h7-10,15H,11-12H2,1-6H3;11H,7-10H2,1-6H3.
What are the key properties of 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine?
1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine has a molecular weight of 442.78 g/mol, XLogP of 8.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine is sourced from PubChem (CID 158171713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).