2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid

C14H23NO5S — CID 3062444

IUPAC2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid
SMILESCOc1cccc(C(=O)CNC(C)(C)C)c1.CS(=O)(=O)O
InChIInChI=1S/C13H19NO2.CH4O3S/c1-13(2,3)14-9-12(15)10-6-5-7-11(8-10)16-4;1-5(2,3)4/h5-8,14H,9H2,1-4H3;1H3,(H,2,3,4)
InChIKeyDGABZOOBXRYOTQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.77
Rot. Bonds4

About 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid

2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid (PubChem CID 3062444) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid
PubChem CID3062444
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid
SMILESCOc1cccc(C(=O)CNC(C)(C)C)c1.CS(=O)(=O)O
InChIInChI=1S/C13H19NO2.CH4O3S/c1-13(2,3)14-9-12(15)10-6-5-7-11(8-10)16-4;1-5(2,3)4/h5-8,14H,9H2,1-4H3;1H3,(H,2,3,4)
InChIKeyDGABZOOBXRYOTQ-UHFFFAOYSA-N
XLogP1.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-1-(3-methoxyphenyl)ethanone
CID 82101988
N-[2-(3-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
CID 94317245
N-[2-(3-methoxyphenyl)-2-oxoethyl]formamide
CID 87584613
1-(3-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 116588593
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
6-amino-1-(3-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574825
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-(ethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one
CID 116566096
N-[2-(methanesulfonamido)ethyl]-3-methoxybenzamide
CID 40718415
2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
CID 66233860

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid?
The IUPAC name of 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid (CID 3062444) is 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid?
The canonical SMILES for 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid is COc1cccc(C(=O)CNC(C)(C)C)c1.CS(=O)(=O)O.
What is the InChIKey of 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid?
The InChIKey is DGABZOOBXRYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.CH4O3S/c1-13(2,3)14-9-12(15)10-6-5-7-11(8-10)16-4;1-5(2,3)4/h5-8,14H,9H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid?
2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid has a molecular weight of 317.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid is sourced from PubChem (CID 3062444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).