N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine

C13H21NO2S — CID 62473096

IUPACN-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine
SMILESCCCNC(CS(C)(=O)=O)c1cccc(C)c1
InChIInChI=1S/C13H21NO2S/c1-4-8-14-13(10-17(3,15)16)12-7-5-6-11(2)9-12/h5-7,9,13-14H,4,8,10H2,1-3H3
InChIKeyVDOKJOGSNXVWJA-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.08
Rot. Bonds6

About N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine

N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine (PubChem CID 62473096) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine
PubChem CID62473096
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine
SMILESCCCNC(CS(C)(=O)=O)c1cccc(C)c1
InChIInChI=1S/C13H21NO2S/c1-4-8-14-13(10-17(3,15)16)12-7-5-6-11(2)9-12/h5-7,9,13-14H,4,8,10H2,1-3H3
InChIKeyVDOKJOGSNXVWJA-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 107759698
N-[1-(3-methylphenyl)-2-methylsulfanylethyl]propan-1-amine
CID 62693018
3,3-dimethyl-1-(3-methylphenyl)-N-propylbutan-1-amine
CID 63889825
3-(3-methylphenyl)-3-(propylamino)propanamide
CID 65235426
N',N'-dimethyl-1-(3-methylphenyl)-N-propylpropane-1,3-diamine
CID 62628527
5-methyl-1-(3-methylphenyl)-N-propylhexan-1-amine
CID 83161664
N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine
CID 107758671
N-[2-(furan-2-yl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 83176005
1-[3-(3-methylphenyl)-3-(propylamino)propyl]pyrrolidine-3,4-diol
CID 106674181
N-[1-(2,6-dimethoxyphenyl)-2-methylsulfonylethyl]propan-1-amine
CID 105051943
N-[1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylethyl]propan-1-amine
CID 105045409
N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
CID 66086625

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine (CID 62473096) is N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine is CCCNC(CS(C)(=O)=O)c1cccc(C)c1.
What is the InChIKey of N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine?
The InChIKey is VDOKJOGSNXVWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-8-14-13(10-17(3,15)16)12-7-5-6-11(2)9-12/h5-7,9,13-14H,4,8,10H2,1-3H3.
What are the key properties of N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine?
N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine is sourced from PubChem (CID 62473096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).