4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one

C16H25NO — CID 116916331

IUPAC4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
SMILESCc1cc(C)c(C)c(C(=O)C(C)(C)CCN)c1C
InChIInChI=1S/C16H25NO/c1-10-9-11(2)13(4)14(12(10)3)15(18)16(5,6)7-8-17/h9H,7-8,17H2,1-6H3
InChIKeyJVACHAGHHXZDER-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.48
Rot. Bonds4

About 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one

4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one (PubChem CID 116916331) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one.

Molecular Properties

Compound Name4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
PubChem CID116916331
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
SMILESCc1cc(C)c(C)c(C(=O)C(C)(C)CCN)c1C
InChIInChI=1S/C16H25NO/c1-10-9-11(2)13(4)14(12(10)3)15(18)16(5,6)7-8-17/h9H,7-8,17H2,1-6H3
InChIKeyJVACHAGHHXZDER-UHFFFAOYSA-N
XLogP3.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The IUPAC name of 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one (CID 116916331) is 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one.
What is the SMILES notation for 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The canonical SMILES for 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one is Cc1cc(C)c(C)c(C(=O)C(C)(C)CCN)c1C.
What is the InChIKey of 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The InChIKey is JVACHAGHHXZDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-10-9-11(2)13(4)14(12(10)3)15(18)16(5,6)7-8-17/h9H,7-8,17H2,1-6H3.
What are the key properties of 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dimethyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one is sourced from PubChem (CID 116916331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).