N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

C18H27N3O3 — CID 86931343

IUPACN-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCOc1cc(OC)c(OC)cc1CNCCc1c(C)nn(C)c1C
InChIInChI=1S/C18H27N3O3/c1-12-15(13(2)21(3)20-12)7-8-19-11-14-9-17(23-5)18(24-6)10-16(14)22-4/h9-10,19H,7-8,11H2,1-6H3
InChIKeyACYKHDGNOBHELI-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.40
Rot. Bonds8

About N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (PubChem CID 86931343) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
PubChem CID86931343
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCOc1cc(OC)c(OC)cc1CNCCc1c(C)nn(C)c1C
InChIInChI=1S/C18H27N3O3/c1-12-15(13(2)21(3)20-12)7-8-19-11-14-9-17(23-5)18(24-6)10-16(14)22-4/h9-10,19H,7-8,11H2,1-6H3
InChIKeyACYKHDGNOBHELI-UHFFFAOYSA-N
XLogP2.40
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60962263
N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 86812510
N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 86931345
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 78860870
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111200549
N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
2-(2-methoxy-4-methylphenoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 86930066
N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 78860782
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111213236
N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 71916752
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
2-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 2163779

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (CID 86931343) is N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is COc1cc(OC)c(OC)cc1CNCCc1c(C)nn(C)c1C.
What is the InChIKey of N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The InChIKey is ACYKHDGNOBHELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-15(13(2)21(3)20-12)7-8-19-11-14-9-17(23-5)18(24-6)10-16(14)22-4/h9-10,19H,7-8,11H2,1-6H3.
What are the key properties of N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine has a molecular weight of 333.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 86931343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).