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

C17H29NO2S — CID 107760339

IUPACN-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)(=O)CCC(C)C)c1ccccc1C
InChIInChI=1S/C17H29NO2S/c1-5-11-18-17(16-9-7-6-8-15(16)4)13-21(19,20)12-10-14(2)3/h6-9,14,17-18H,5,10-13H2,1-4H3
InChIKeyFIQMYCQMZWSLOS-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.50
Rot. Bonds9

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

N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine (PubChem CID 107760339) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine
PubChem CID107760339
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)(=O)CCC(C)C)c1ccccc1C
InChIInChI=1S/C17H29NO2S/c1-5-11-18-17(16-9-7-6-8-15(16)4)13-21(19,20)12-10-14(2)3/h6-9,14,17-18H,5,10-13H2,1-4H3
InChIKeyFIQMYCQMZWSLOS-UHFFFAOYSA-N
XLogP3.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-N'-propan-2-yl-N,N'-dipropylethane-1,2-diamine
CID 63464856
N'-methyl-N'-(3-methylbutyl)-1-(2-methylphenyl)-N-propylpropane-1,3-diamine
CID 63493766
N-[2-cyclopentylsulfonyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64675083
3-methyl-1-(2-methylphenyl)-N-propylhexan-1-amine
CID 63413299
2-(2-methylphenyl)-2-(propylamino)ethanol
CID 61056185
1-(3-methylbutylsulfonyl)-N-propylpropan-2-amine
CID 107760352
N-[2-butan-2-ylsulfinyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64651076
1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine
CID 107760365
N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
CID 64646093
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
3-ethylsulfonyl-N-[1-(2-methylphenyl)ethyl]propan-1-amine
CID 65092891
N'-ethyl-1-(2-methylphenyl)-N,N'-dipropylpropane-1,3-diamine
CID 63483080

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine (CID 107760339) is N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine is CCCNC(CS(=O)(=O)CCC(C)C)c1ccccc1C.
What is the InChIKey of N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine?
The InChIKey is FIQMYCQMZWSLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-11-18-17(16-9-7-6-8-15(16)4)13-21(19,20)12-10-14(2)3/h6-9,14,17-18H,5,10-13H2,1-4H3.
What are the key properties of N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine?
N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutylsulfonyl)-1-(2-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107760339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).