N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine

C16H23N3O — CID 62731772

IUPACN-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(Cc2cc(C)ccc2C)c1
InChIInChI=1S/C16H23N3O/c1-13-4-5-14(2)16(8-13)12-19-11-15(10-18-19)9-17-6-7-20-3/h4-5,8,10-11,17H,6-7,9,12H2,1-3H3
InChIKeyLRRJSVZXJSFRNM-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.28
Rot. Bonds7

About N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 62731772) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID62731772
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(Cc2cc(C)ccc2C)c1
InChIInChI=1S/C16H23N3O/c1-13-4-5-14(2)16(8-13)12-19-11-15(10-18-19)9-17-6-7-20-3/h4-5,8,10-11,17H,6-7,9,12H2,1-3H3
InChIKeyLRRJSVZXJSFRNM-UHFFFAOYSA-N
XLogP2.28
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.28
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-[(2,3-dichlorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 107309883
[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methanol
CID 62729636
N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 102859471
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094
N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 95930021
N-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730305
2-methoxy-N-[[1-(2-methylprop-2-enyl)pyrazol-4-yl]methyl]ethanamine
CID 79185622
N-[[1-(3,3-dimethylbutyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62729779
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine
CID 114334601
2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
CID 113327305
N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 55111012

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 62731772) is N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(Cc2cc(C)ccc2C)c1.
What is the InChIKey of N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is LRRJSVZXJSFRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13-4-5-14(2)16(8-13)12-19-11-15(10-18-19)9-17-6-7-20-3/h4-5,8,10-11,17H,6-7,9,12H2,1-3H3.
What are the key properties of N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 273.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 62731772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).