2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine

C13H21NOS — CID 115632669

IUPAC2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESCc1cc(C)c(CNCCS(C)=O)c(C)c1
InChIInChI=1S/C13H21NOS/c1-10-7-11(2)13(12(3)8-10)9-14-5-6-16(4)15/h7-8,14H,5-6,9H2,1-4H3
InChIKeyFNVAEKPWXYIXGU-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.08
Rot. Bonds5

About 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine

2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine (PubChem CID 115632669) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
PubChem CID115632669
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESCc1cc(C)c(CNCCS(C)=O)c(C)c1
InChIInChI=1S/C13H21NOS/c1-10-7-11(2)13(12(3)8-10)9-14-5-6-16(4)15/h7-8,14H,5-6,9H2,1-4H3
InChIKeyFNVAEKPWXYIXGU-UHFFFAOYSA-N
XLogP2.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 115632922
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol
CID 115223927
N-(2-methoxyethyl)-N'-[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 113405525
4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115654121
N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide
CID 43551978
4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 106844682
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
2-[(2,4,6-trimethylphenyl)methylamino]acetic acid
CID 43135215
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115632551
N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 75482653

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine?
The IUPAC name of 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine (CID 115632669) is 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine?
The canonical SMILES for 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine is Cc1cc(C)c(CNCCS(C)=O)c(C)c1.
What is the InChIKey of 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine?
The InChIKey is FNVAEKPWXYIXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-7-11(2)13(12(3)8-10)9-14-5-6-16(4)15/h7-8,14H,5-6,9H2,1-4H3.
What are the key properties of 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine?
2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine has a molecular weight of 239.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 115632669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).