2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine

C13H21NO4S — CID 60817783

IUPAC2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine
SMILESCOC(CNC(C)c1ccc(S(C)(=O)=O)cc1)OC
InChIInChI=1S/C13H21NO4S/c1-10(14-9-13(17-2)18-3)11-5-7-12(8-6-11)19(4,15)16/h5-8,10,13-14H,9H2,1-4H3
InChIKeyVMDDZEHYMISBJE-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.36
Rot. Bonds7

About 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine

2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine (PubChem CID 60817783) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine
PubChem CID60817783
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine
SMILESCOC(CNC(C)c1ccc(S(C)(=O)=O)cc1)OC
InChIInChI=1S/C13H21NO4S/c1-10(14-9-13(17-2)18-3)11-5-7-12(8-6-11)19(4,15)16/h5-8,10,13-14H,9H2,1-4H3
InChIKeyVMDDZEHYMISBJE-UHFFFAOYSA-N
XLogP1.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115724383
N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81347893
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898
2-hydroxy-N-methyl-3-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]propanamide
CID 175563500
3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115704386
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43207436
N-[1-(4-butylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 54922154
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]ethanesulfonamide
CID 94211223
3-amino-2-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 106112545
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
N,N-dimethyl-3-[1-(4-methylsulfonylphenyl)ethylamino]propanamide
CID 60925806

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine?
The IUPAC name of 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine (CID 60817783) is 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine.
What is the SMILES notation for 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine?
The canonical SMILES for 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine is COC(CNC(C)c1ccc(S(C)(=O)=O)cc1)OC.
What is the InChIKey of 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine?
The InChIKey is VMDDZEHYMISBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-10(14-9-13(17-2)18-3)11-5-7-12(8-6-11)19(4,15)16/h5-8,10,13-14H,9H2,1-4H3.
What are the key properties of 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine?
2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine has a molecular weight of 287.38 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine is sourced from PubChem (CID 60817783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).