2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine

C17H25N3O — CID 114334601

IUPAC2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cnn(CCCCc2ccccc2)c1
InChIInChI=1S/C17H25N3O/c1-21-12-10-18-13-17-14-19-20(15-17)11-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,14-15,18H,5-6,9-13H2,1H3
InChIKeyXGOCMEKVTFGYIV-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.64
Rot. Bonds10

About 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine

2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 114334601) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID114334601
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cnn(CCCCc2ccccc2)c1
InChIInChI=1S/C17H25N3O/c1-21-12-10-18-13-17-14-19-20(15-17)11-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,14-15,18H,5-6,9-13H2,1H3
InChIKeyXGOCMEKVTFGYIV-UHFFFAOYSA-N
XLogP2.64
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-phenylpropyl)pyrazol-4-yl]methyl]ethanamine
CID 55134665
2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
CID 113327305
2-phenyl-N-[(1-propylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966390
N-[[1-(3,3-dimethylbutyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62729779
2-[4-[(2-phenylethylamino)methyl]pyrazol-1-yl]ethanol
CID 64830530
N-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-2-phenylethanamine
CID 122168597
2-methoxy-N-[[1-(2-methylprop-2-enyl)pyrazol-4-yl]methyl]ethanamine
CID 79185622
3-methoxy-N-[(1-propylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126966218
N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 95930021
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 102859471
2-methoxy-N-[[2-(2-phenylethyl)pyrimidin-5-yl]methyl]ethanamine
CID 62755354

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine (CID 114334601) is 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine is COCCNCc1cnn(CCCCc2ccccc2)c1.
What is the InChIKey of 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is XGOCMEKVTFGYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-21-12-10-18-13-17-14-19-20(15-17)11-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,14-15,18H,5-6,9-13H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 287.41 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 114334601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).