2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine

C15H21N3OS — CID 63812718

IUPAC2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(Sc2cnn(C)c2)cc1C
InChIInChI=1S/C15H21N3OS/c1-12-8-14(20-15-10-17-18(2)11-15)5-4-13(12)9-16-6-7-19-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3
InChIKeyQIKROBGRJSMOTE-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.62
Rot. Bonds7

About 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine

2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine (PubChem CID 63812718) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine
PubChem CID63812718
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(Sc2cnn(C)c2)cc1C
InChIInChI=1S/C15H21N3OS/c1-12-8-14(20-15-10-17-18(2)11-15)5-4-13(12)9-16-6-7-19-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3
InChIKeyQIKROBGRJSMOTE-UHFFFAOYSA-N
XLogP2.62
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63804492
2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 63806169
1-[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]propan-2-amine
CID 63818212
N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63806928
2-methoxy-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine
CID 63813776
2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 63806393
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
2-methoxy-N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 63058721
N-[(2,3-difluoro-4-methylphenyl)methyl]-2-methoxyethanamine
CID 107513371
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190
2-methoxy-N-[2-(1-methylpyrazol-4-yl)oxyethyl]ethanamine
CID 116793733

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine (CID 63812718) is 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine is COCCNCc1ccc(Sc2cnn(C)c2)cc1C.
What is the InChIKey of 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is QIKROBGRJSMOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12-8-14(20-15-10-17-18(2)11-15)5-4-13(12)9-16-6-7-19-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3.
What are the key properties of 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine?
2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 291.42 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 63812718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).