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

C17H27NO2 — CID 116614674

IUPAC3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one
SMILESCOc1cc(C)c(C(=O)CC(N)CC(C)(C)C)cc1C
InChIInChI=1S/C17H27NO2/c1-11-8-16(20-6)12(2)7-14(11)15(19)9-13(18)10-17(3,4)5/h7-8,13H,9-10,18H2,1-6H3
InChIKeyUVZWLGIEXBGAOL-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.65
Rot. Bonds5

About 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one

3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one (PubChem CID 116614674) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one
PubChem CID116614674
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one
SMILESCOc1cc(C)c(C(=O)CC(N)CC(C)(C)C)cc1C
InChIInChI=1S/C17H27NO2/c1-11-8-16(20-6)12(2)7-14(11)15(19)9-13(18)10-17(3,4)5/h7-8,13H,9-10,18H2,1-6H3
InChIKeyUVZWLGIEXBGAOL-UHFFFAOYSA-N
XLogP3.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614648
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one
CID 116552006
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
N-tert-butyl-4-methoxy-2,5-dimethylbenzamide
CID 110761615
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
CID 98579550
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-one
CID 115797809
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one
CID 116916091
1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
CID 115797703

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one?
The IUPAC name of 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one (CID 116614674) is 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one is COc1cc(C)c(C(=O)CC(N)CC(C)(C)C)cc1C.
What is the InChIKey of 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one?
The InChIKey is UVZWLGIEXBGAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-11-8-16(20-6)12(2)7-14(11)15(19)9-13(18)10-17(3,4)5/h7-8,13H,9-10,18H2,1-6H3.
What are the key properties of 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one?
3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 116614674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).