N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine

C16H27NO3S — CID 106721959

IUPACN-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
SMILESCCCS(=O)(=O)CCOc1c(C)cc(CNCC)cc1C
InChIInChI=1S/C16H27NO3S/c1-5-8-21(18,19)9-7-20-16-13(3)10-15(11-14(16)4)12-17-6-2/h10-11,17H,5-9,12H2,1-4H3
InChIKeySHOGQRFCQYAPAX-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.62
Rot. Bonds9

About N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine

N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine (PubChem CID 106721959) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
PubChem CID106721959
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
SMILESCCCS(=O)(=O)CCOc1c(C)cc(CNCC)cc1C
InChIInChI=1S/C16H27NO3S/c1-5-8-21(18,19)9-7-20-16-13(3)10-15(11-14(16)4)12-17-6-2/h10-11,17H,5-9,12H2,1-4H3
InChIKeySHOGQRFCQYAPAX-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 54936905
[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine
CID 106721606
5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
CID 106726480
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196
3-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]-N-methylpropanamide
CID 62326548
1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106722374
N-[[3,5-dimethyl-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 43276733
4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
CID 43807824
2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]acetamide
CID 43276717
N-[(3,5-dimethyl-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63061678
N-[[4-(2-propylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 106731874
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine (CID 106721959) is N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine is CCCS(=O)(=O)CCOc1c(C)cc(CNCC)cc1C.
What is the InChIKey of N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine?
The InChIKey is SHOGQRFCQYAPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-8-21(18,19)9-7-20-16-13(3)10-15(11-14(16)4)12-17-6-2/h10-11,17H,5-9,12H2,1-4H3.
What are the key properties of N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine?
N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine has a molecular weight of 313.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 106721959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).