4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one

C16H25NO — CID 116608453

IUPAC4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
SMILESCc1cccc(C)c1CC(=O)CC(N)C(C)(C)C
InChIInChI=1S/C16H25NO/c1-11-7-6-8-12(2)14(11)9-13(18)10-15(17)16(3,4)5/h6-8,15H,9-10,17H2,1-5H3
InChIKeyMGWQZVJENIPNAG-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.18
Rot. Bonds4

About 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one

4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one (PubChem CID 116608453) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
PubChem CID116608453
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
SMILESCc1cccc(C)c1CC(=O)CC(N)C(C)(C)C
InChIInChI=1S/C16H25NO/c1-11-7-6-8-12(2)14(11)9-13(18)10-15(17)16(3,4)5/h6-8,15H,9-10,17H2,1-5H3
InChIKeyMGWQZVJENIPNAG-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(furan-2-yl)-5,5-dimethylhexan-2-one
CID 116608493
4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
CID 116614718
3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
CID 157470382
4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one
CID 116608350
tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
CID 83225158
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
4-amino-1-(4-amino-3-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608441
6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966
1-(2,6-dimethylphenyl)-3-propan-2-yloxypropan-2-one
CID 105123546
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
3-amino-4,4-dimethyl-1-phenylpentan-1-one
CID 116608460
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one?
The IUPAC name of 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one (CID 116608453) is 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one?
The canonical SMILES for 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one is Cc1cccc(C)c1CC(=O)CC(N)C(C)(C)C.
What is the InChIKey of 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one?
The InChIKey is MGWQZVJENIPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11-7-6-8-12(2)14(11)9-13(18)10-15(17)16(3,4)5/h6-8,15H,9-10,17H2,1-5H3.
What are the key properties of 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one?
4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one has a molecular weight of 247.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 116608453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).