N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine

C17H27NOS — CID 106496962

IUPACN-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine
SMILESCNC(CSCC1CCCO1)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H27NOS/c1-12-8-13(2)17(14(3)9-12)16(18-4)11-20-10-15-6-5-7-19-15/h8-9,15-16,18H,5-7,10-11H2,1-4H3
InChIKeyNCUGUJONXPAUDA-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.78
Rot. Bonds6

About N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine

N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine (PubChem CID 106496962) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine
PubChem CID106496962
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine
SMILESCNC(CSCC1CCCO1)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H27NOS/c1-12-8-13(2)17(14(3)9-12)16(18-4)11-20-10-15-6-5-7-19-15/h8-9,15-16,18H,5-7,10-11H2,1-4H3
InChIKeyNCUGUJONXPAUDA-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-N-methyl-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496981
N-methyl-2-(2-methylpropylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 64610898
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496920
2-(oxolan-2-yl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 65154946
2-[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]oxolane
CID 65157706
N-methyl-2-(2-methylbutylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 107763634
1-(4-fluoro-2,6-dimethylphenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 106877800
[4-(oxolan-2-yl)-1-(2,4,6-trimethylphenyl)butyl]hydrazine
CID 105314099
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
3-(oxolan-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-ol
CID 65160613
1-(2,5-dimethylthiophen-3-yl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 65156217
3-cyclohexyl-N-methyl-1-(2,4,6-trimethylphenyl)propan-1-amine
CID 43484245

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The IUPAC name of N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine (CID 106496962) is N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine.
What is the SMILES notation for N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The canonical SMILES for N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine is CNC(CSCC1CCCO1)c1c(C)cc(C)cc1C.
What is the InChIKey of N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The InChIKey is NCUGUJONXPAUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-12-8-13(2)17(14(3)9-12)16(18-4)11-20-10-15-6-5-7-19-15/h8-9,15-16,18H,5-7,10-11H2,1-4H3.
What are the key properties of N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine?
N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine has a molecular weight of 293.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(oxolan-2-ylmethylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanamine is sourced from PubChem (CID 106496962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).