1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone

C17H25NO — CID 117402794

IUPAC1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cccc(C2CCCC(C)(C)C2)c1
InChIInChI=1S/C17H25NO/c1-17(2)9-5-8-15(11-17)13-6-4-7-14(10-13)16(19)12-18-3/h4,6-7,10,15,18H,5,8-9,11-12H2,1-3H3
InChIKeyZZXCJQLVQFEARX-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.77
Rot. Bonds4

About 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone

1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone (PubChem CID 117402794) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone
PubChem CID117402794
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cccc(C2CCCC(C)(C)C2)c1
InChIInChI=1S/C17H25NO/c1-17(2)9-5-8-15(11-17)13-6-4-7-14(10-13)16(19)12-18-3/h4,6-7,10,15,18H,5,8-9,11-12H2,1-3H3
InChIKeyZZXCJQLVQFEARX-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3,3-dimethylcyclohexyl)phenyl]cyclopropan-1-ol
CID 117363257
2-amino-1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 117365945
[1-[3-(3,3-dimethylcyclohexyl)phenyl]cyclopropyl]methanamine
CID 117397255
1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-(methylamino)ethanone
CID 117376224
1-(3-cyclobutylphenyl)-2-(cyclopentylamino)ethanone
CID 114607490
2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol
CID 117372106
1-(4-cyclobutylphenyl)-2-(methylamino)ethanone
CID 116553849
1-[1-[3-(3,3-dimethylcyclohexyl)phenyl]cyclopropyl]ethanamine
CID 117431724
1-(4-cyclohexylphenyl)-2-(methylamino)ethanone
CID 82082215
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
2-amino-1-(3-cyclohexylphenyl)ethanone
CID 83836181
2-(1-aminocyclohexyl)-1-(3-cyclobutylphenyl)ethanone
CID 114607601

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone?
The IUPAC name of 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone (CID 117402794) is 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone is CNCC(=O)c1cccc(C2CCCC(C)(C)C2)c1.
What is the InChIKey of 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone?
The InChIKey is ZZXCJQLVQFEARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-17(2)9-5-8-15(11-17)13-6-4-7-14(10-13)16(19)12-18-3/h4,6-7,10,15,18H,5,8-9,11-12H2,1-3H3.
What are the key properties of 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone?
1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone has a molecular weight of 259.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylcyclohexyl)phenyl]-2-(methylamino)ethanone is sourced from PubChem (CID 117402794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).