N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine

C13H17N3O — CID 56723087

IUPACN-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine
SMILESCNCCOc1ccc(C)cc1-c1cn[nH]c1
InChIInChI=1S/C13H17N3O/c1-10-3-4-13(17-6-5-14-2)12(7-10)11-8-15-16-9-11/h3-4,7-9,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyCZSHHXOADXEPLX-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.98
Rot. Bonds5

About N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine

N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine (PubChem CID 56723087) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine
PubChem CID56723087
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine
SMILESCNCCOc1ccc(C)cc1-c1cn[nH]c1
InChIInChI=1S/C13H17N3O/c1-10-3-4-13(17-6-5-14-2)12(7-10)11-8-15-16-9-11/h3-4,7-9,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyCZSHHXOADXEPLX-UHFFFAOYSA-N
XLogP1.98
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.98
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

2-[2-(2-chlorophenyl)-4-methylphenoxy]-N-methylethanamine
CID 56704461
4-(2-methoxy-4-methylphenyl)-1H-pyrazole
CID 137381850
N-methyl-2-(1H-pyrazol-4-yloxy)ethanamine
CID 117230026
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
2-[3-(4-methyl-2-phenylphenoxy)propylamino]ethanol
CID 70495492
N-methyl-2-[2-(3-methylphenyl)pyrimidin-5-yl]oxyethanamine
CID 117231174
[4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 121499766
N-[[4-methoxy-3-(1H-pyrazol-4-yl)phenyl]methyl]cyclohexanamine
CID 39756596
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679
2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine
CID 82353992
4-(2-ethoxy-5-methylphenyl)-1H-pyrazol-5-amine
CID 117309607
N-methyl-3-[2-(4-methylphenyl)pyrimidin-5-yl]oxypropan-1-amine
CID 117231256

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine?
The IUPAC name of N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine (CID 56723087) is N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine.
What is the SMILES notation for N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine?
The canonical SMILES for N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine is CNCCOc1ccc(C)cc1-c1cn[nH]c1.
What is the InChIKey of N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine?
The InChIKey is CZSHHXOADXEPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-3-4-13(17-6-5-14-2)12(7-10)11-8-15-16-9-11/h3-4,7-9,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine?
N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine has a molecular weight of 231.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-methyl-2-(1H-pyrazol-4-yl)phenoxy]ethanamine is sourced from PubChem (CID 56723087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).