1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

C17H23N3O — CID 78989678

IUPAC1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESC=CCOc1ccccc1CNCc1c(C)nn(C)c1C
InChIInChI=1S/C17H23N3O/c1-5-10-21-17-9-7-6-8-15(17)11-18-12-16-13(2)19-20(4)14(16)3/h5-9,18H,1,10-12H2,2-4H3
InChIKeyUTQSNXBWYUXWRH-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.89
Rot. Bonds7

About 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 78989678) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
PubChem CID78989678
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESC=CCOc1ccccc1CNCc1c(C)nn(C)c1C
InChIInChI=1S/C17H23N3O/c1-5-10-21-17-9-7-6-8-15(17)11-18-12-16-13(2)19-20(4)14(16)3/h5-9,18H,1,10-12H2,2-4H3
InChIKeyUTQSNXBWYUXWRH-UHFFFAOYSA-N
XLogP2.89
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
2-methyl-6-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 112554596
N-[(2-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 43221042
1-(2,4-dimethoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60962263
N-[(5-methylthiophen-2-yl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 60776676
2-[2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenoxy]ethanol
CID 111457798
N-[(2-prop-2-enoxyphenyl)methyl]but-2-yn-1-amine
CID 115866301
2-methyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 115664554
1-(4-methoxyphenyl)-N-[(2-prop-2-enoxyphenyl)methyl]methanamine
CID 43220519
2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
CID 7937309
1,1-dimethyl-2-[(2-prop-2-enoxyphenyl)methyl]hydrazine
CID 83005876

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (CID 78989678) is 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is C=CCOc1ccccc1CNCc1c(C)nn(C)c1C.
What is the InChIKey of 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is UTQSNXBWYUXWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-5-10-21-17-9-7-6-8-15(17)11-18-12-16-13(2)19-20(4)14(16)3/h5-9,18H,1,10-12H2,2-4H3.
What are the key properties of 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 285.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 78989678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).