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

C17H29NO2S — CID 107759698

IUPACN-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)(=O)CC(C)CC)c1cccc(C)c1
InChIInChI=1S/C17H29NO2S/c1-5-10-18-17(16-9-7-8-15(4)11-16)13-21(19,20)12-14(3)6-2/h7-9,11,14,17-18H,5-6,10,12-13H2,1-4H3
InChIKeyZCCDRWPRRGEPPW-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.50
Rot. Bonds9

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

N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine (PubChem CID 107759698) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine
PubChem CID107759698
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)(=O)CC(C)CC)c1cccc(C)c1
InChIInChI=1S/C17H29NO2S/c1-5-10-18-17(16-9-7-8-15(4)11-16)13-21(19,20)12-14(3)6-2/h7-9,11,14,17-18H,5-6,10,12-13H2,1-4H3
InChIKeyZCCDRWPRRGEPPW-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

N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine
CID 62473096
N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine
CID 107758671
N-[1-(3-methylphenyl)-2-methylsulfanylethyl]propan-1-amine
CID 62693018
5-methyl-1-(3-methylphenyl)-N-propylhexan-1-amine
CID 83161664
3,3-dimethyl-1-(3-methylphenyl)-N-propylbutan-1-amine
CID 63889825
3-(3-methylphenyl)-3-(propylamino)propanamide
CID 65235426
N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
CID 64646093
N',N'-dimethyl-1-(3-methylphenyl)-N-propylpropane-1,3-diamine
CID 62628527
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
1-ethylsulfonyl-N-[(1R)-1-(3-methylphenyl)ethyl]propan-2-amine
CID 104867052
4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 79417569

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine (CID 107759698) is N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine is CCCNC(CS(=O)(=O)CC(C)CC)c1cccc(C)c1.
What is the InChIKey of N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine?
The InChIKey is ZCCDRWPRRGEPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-10-18-17(16-9-7-8-15(4)11-16)13-21(19,20)12-14(3)6-2/h7-9,11,14,17-18H,5-6,10,12-13H2,1-4H3.
What are the key properties of N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine?
N-[2-(2-methylbutylsulfonyl)-1-(3-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-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107759698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).