N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine

C18H27N3O — CID 54847214

IUPACN-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCCCCCOc1ccccc1-c1cc(CNCC)[nH]n1
InChIInChI=1S/C18H27N3O/c1-3-5-6-9-12-22-18-11-8-7-10-16(18)17-13-15(20-21-17)14-19-4-2/h7-8,10-11,13,19H,3-6,9,12,14H2,1-2H3,(H,20,21)
InChIKeyNVICBAJDQDWXTQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.15
Rot. Bonds10

About N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine

N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine (PubChem CID 54847214) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
PubChem CID54847214
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCCCCCOc1ccccc1-c1cc(CNCC)[nH]n1
InChIInChI=1S/C18H27N3O/c1-3-5-6-9-12-22-18-11-8-7-10-16(18)17-13-15(20-21-17)14-19-4-2/h7-8,10-11,13,19H,3-6,9,12,14H2,1-2H3,(H,20,21)
InChIKeyNVICBAJDQDWXTQ-UHFFFAOYSA-N
XLogP4.15
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
CID 54847408
[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 54847198
N-[[3-(2-phenylmethoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847351
5-(ethylaminomethyl)-3-(2-propoxyphenyl)-1H-pyridazin-6-one
CID 82445862
4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852118
3-(2-butoxyphenyl)-N-hydroxy-1H-pyrazole-5-carboxamide
CID 71601259
1-octadecoxy-2-phenylbenzene
CID 70983974
3-(2-butoxyphenyl)-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 71822328
2-[3-(2-propoxyphenyl)-1H-pyrazol-5-yl]aniline
CID 54852189
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
3-heptoxy-6-(2-octoxyphenyl)pyridazine
CID 19909321
N-[[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 62112347

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine (CID 54847214) is N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine is CCCCCCOc1ccccc1-c1cc(CNCC)[nH]n1.
What is the InChIKey of N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The InChIKey is NVICBAJDQDWXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-5-6-9-12-22-18-11-8-7-10-16(18)17-13-15(20-21-17)14-19-4-2/h7-8,10-11,13,19H,3-6,9,12,14H2,1-2H3,(H,20,21).
What are the key properties of N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine has a molecular weight of 301.43 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 54847214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).