1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine

C13H21NO3S — CID 115848296

IUPAC1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)c1cc(C)ccc1OC
InChIInChI=1S/C13H21NO3S/c1-10-5-6-13(17-3)11(9-10)12(14-2)7-8-18(4,15)16/h5-6,9,12,14H,7-8H2,1-4H3
InChIKeyVNFBDSHCJFFPEL-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.70
Rot. Bonds6

About 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine

1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine (PubChem CID 115848296) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
PubChem CID115848296
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)c1cc(C)ccc1OC
InChIInChI=1S/C13H21NO3S/c1-10-5-6-13(17-3)11(9-10)12(14-2)7-8-18(4,15)16/h5-6,9,12,14H,7-8H2,1-4H3
InChIKeyVNFBDSHCJFFPEL-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N-methylbutan-1-amine
CID 43626227
3-methoxy-1-(2-methoxy-5-methylphenyl)-N-methylpropan-1-amine
CID 62797159
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
CID 97323733
3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
CID 116955091
N',N'-diethyl-1-(2-methoxy-5-methylphenyl)-N-methylpropane-1,3-diamine
CID 79087818
1-(2-methoxy-5-methylphenyl)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 105144092
1-(2-methoxy-5-methylphenyl)-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 115860856
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107759707
1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine
CID 64674922
1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984363
1-(2-methoxy-5-methylphenyl)-N,3-dimethylbutane-1,4-diamine
CID 116949690
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
CID 64610705

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine (CID 115848296) is 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine is CNC(CCS(C)(=O)=O)c1cc(C)ccc1OC.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine?
The InChIKey is VNFBDSHCJFFPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10-5-6-13(17-3)11(9-10)12(14-2)7-8-18(4,15)16/h5-6,9,12,14H,7-8H2,1-4H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine?
1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 115848296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).