2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine

C13H21NOS — CID 62766081

IUPAC2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
SMILESCOCCNCCSCc1cccc(C)c1
InChIInChI=1S/C13H21NOS/c1-12-4-3-5-13(10-12)11-16-9-7-14-6-8-15-2/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyXDBKAZUYTZJCQZ-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.46
Rot. Bonds8

About 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine

2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine (PubChem CID 62766081) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
PubChem CID62766081
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
SMILESCOCCNCCSCc1cccc(C)c1
InChIInChI=1S/C13H21NOS/c1-12-4-3-5-13(10-12)11-16-9-7-14-6-8-15-2/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyXDBKAZUYTZJCQZ-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.46
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

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine
CID 55112787
N-[2-(2-methoxyethylamino)ethyl]-2-(3-methylphenyl)acetamide
CID 82994349
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]cyclopentanamine
CID 55112789
3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63517278
4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63516800
N-(2-methoxyethyl)-3-[(3-methylphenyl)methylsulfinyl]propan-1-amine
CID 64657427
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 62584866
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 43915835
methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035822

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine?
The IUPAC name of 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine (CID 62766081) is 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine is COCCNCCSCc1cccc(C)c1.
What is the InChIKey of 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine?
The InChIKey is XDBKAZUYTZJCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-12-4-3-5-13(10-12)11-16-9-7-14-6-8-15-2/h3-5,10,14H,6-9,11H2,1-2H3.
What are the key properties of 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine?
2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine has a molecular weight of 239.38 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine is sourced from PubChem (CID 62766081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).