2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine

C12H19NOS — CID 63819667

IUPAC2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine
SMILESCOCCSc1ccc(CCN)cc1C
InChIInChI=1S/C12H19NOS/c1-10-9-11(5-6-13)3-4-12(10)15-8-7-14-2/h3-4,9H,5-8,13H2,1-2H3
InChIKeyHETLQMZGMAZODZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.23
Rot. Bonds6

About 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine

2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine (PubChem CID 63819667) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine
PubChem CID63819667
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine
SMILESCOCCSc1ccc(CCN)cc1C
InChIInChI=1S/C12H19NOS/c1-10-9-11(5-6-13)3-4-12(10)15-8-7-14-2/h3-4,9H,5-8,13H2,1-2H3
InChIKeyHETLQMZGMAZODZ-UHFFFAOYSA-N
XLogP2.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-amino-1-(4-butylthiophenyl)-propane
CID 23661626
2-Amino-1-(4-ethylthiophenyl)propane
CID 44399737
(S)-2-amino-1-(4-ethylthiophenyl)-propane
CID 44424447
(S)-2-amino-1-(4-propylthiophenyl)-propane
CID 44424448
2-Amino-1-(4-ethylthiophenyl)butane
CID 44613455
2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine
CID 44399680
(2R)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
CID 44593077
(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
CID 44593078
2-[2-(Ethylsulfanyl)phenyl]ethan-1-amine
CID 22379539
1-{4-[(2-Methoxyethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride
CID 50988599
(5-Methyl-2-methylsulfanylphenyl)methanamine
CID 66876861
(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine
CID 71050085

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine?
The IUPAC name of 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine (CID 63819667) is 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine is COCCSc1ccc(CCN)cc1C.
What is the InChIKey of 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine?
The InChIKey is HETLQMZGMAZODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-9-11(5-6-13)3-4-12(10)15-8-7-14-2/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine?
2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine has a molecular weight of 225.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine is sourced from PubChem (CID 63819667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).