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

C14H21NO — CID 116915587

IUPAC3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
SMILESCc1cc(C)c(C)c(C(=O)CC(C)N)c1C
InChIInChI=1S/C14H21NO/c1-8-6-9(2)12(5)14(11(8)4)13(16)7-10(3)15/h6,10H,7,15H2,1-5H3
InChIKeyDMWICPQODRMNPE-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.84
Rot. Bonds3

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

3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one (PubChem CID 116915587) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
PubChem CID116915587
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
SMILESCc1cc(C)c(C)c(C(=O)CC(C)N)c1C
InChIInChI=1S/C14H21NO/c1-8-6-9(2)12(5)14(11(8)4)13(16)7-10(3)15/h6,10H,7,15H2,1-5H3
InChIKeyDMWICPQODRMNPE-UHFFFAOYSA-N
XLogP2.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The IUPAC name of 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one (CID 116915587) is 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one is Cc1cc(C)c(C)c(C(=O)CC(C)N)c1C.
What is the InChIKey of 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The InChIKey is DMWICPQODRMNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-8-6-9(2)12(5)14(11(8)4)13(16)7-10(3)15/h6,10H,7,15H2,1-5H3.
What are the key properties of 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one has a molecular weight of 219.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one is sourced from PubChem (CID 116915587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).