5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline

C15H24N2O — CID 121444554

IUPAC5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline
SMILES[2H]C1([2H])CC(c2cc(OC(C)C)c(N)cc2C)CC([2H])([2H])N1
InChIInChI=1S/C15H24N2O/c1-10(2)18-15-9-13(11(3)8-14(15)16)12-4-6-17-7-5-12/h8-10,12,17H,4-7,16H2,1-3H3/i6D2,7D2
InChIKeyKOZWCCZKLQFNJK-KXGHAPEVSA-N
MW252.39 g/mol
LogP2.83
Rot. Bonds3

About 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline

5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline (PubChem CID 121444554) has the molecular formula C15H24N2O and a molecular weight of 252.39 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline.

Molecular Properties

Compound Name5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline
PubChem CID121444554
Molecular FormulaC15H24N2O
Molecular Weight252.39 g/mol
Exact Mass252.21
IUPAC Name5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline
SMILES[2H]C1([2H])CC(c2cc(OC(C)C)c(N)cc2C)CC([2H])([2H])N1
InChIInChI=1S/C15H24N2O/c1-10(2)18-15-9-13(11(3)8-14(15)16)12-4-6-17-7-5-12/h8-10,12,17H,4-7,16H2,1-3H3/i6D2,7D2
InChIKeyKOZWCCZKLQFNJK-KXGHAPEVSA-N
XLogP2.83
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline?
The IUPAC name of 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline (CID 121444554) is 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline.
What is the SMILES notation for 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline?
The canonical SMILES for 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline is [2H]C1([2H])CC(c2cc(OC(C)C)c(N)cc2C)CC([2H])([2H])N1.
What is the InChIKey of 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline?
The InChIKey is KOZWCCZKLQFNJK-KXGHAPEVSA-N. The full InChI is InChI=1S/C15H24N2O/c1-10(2)18-15-9-13(11(3)8-14(15)16)12-4-6-17-7-5-12/h8-10,12,17H,4-7,16H2,1-3H3/i6D2,7D2.
What are the key properties of 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline?
5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline has a molecular weight of 252.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yloxy-4-(2,2,6,6-tetradeuteriopiperidin-4-yl)aniline is sourced from PubChem (CID 121444554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).