2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile

C23H28N2 — CID 100949111

IUPAC2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile
SMILESCC(C)(C)C1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C23H28N2/c1-21(2,3)23(20(14-24)15-25)18-9-16-10-19(23)13-22(11-16,12-18)17-7-5-4-6-8-17/h4-8,16,18-20H,9-13H2,1-3H3/t16?,18-,19+,22?,23?
InChIKeyULYQROVLKXBIOS-PMQSPZGISA-N
MW332.49 g/mol
LogP5.46
Rot. Bonds2

About 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile

2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile (PubChem CID 100949111) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile
PubChem CID100949111
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile
SMILESCC(C)(C)C1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C23H28N2/c1-21(2,3)23(20(14-24)15-25)18-9-16-10-19(23)13-22(11-16,12-18)17-7-5-4-6-8-17/h4-8,16,18-20H,9-13H2,1-3H3/t16?,18-,19+,22?,23?
InChIKeyULYQROVLKXBIOS-PMQSPZGISA-N
XLogP5.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile?
The IUPAC name of 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile (CID 100949111) is 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile.
What is the SMILES notation for 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile?
The canonical SMILES for 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile is CC(C)(C)C1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2.
What is the InChIKey of 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile?
The InChIKey is ULYQROVLKXBIOS-PMQSPZGISA-N. The full InChI is InChI=1S/C23H28N2/c1-21(2,3)23(20(14-24)15-25)18-9-16-10-19(23)13-22(11-16,12-18)17-7-5-4-6-8-17/h4-8,16,18-20H,9-13H2,1-3H3/t16?,18-,19+,22?,23?.
What are the key properties of 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile?
2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile has a molecular weight of 332.49 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile is sourced from PubChem (CID 100949111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).