2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine

C16H21N3O — CID 56780994

IUPAC2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccc(CNCCn2cc(C)cn2)cc1
InChIInChI=1S/C16H21N3O/c1-3-10-20-16-6-4-15(5-7-16)12-17-8-9-19-13-14(2)11-18-19/h3-7,11,13,17H,1,8-10,12H2,2H3
InChIKeyHAFHVRUCIFEOQU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.55
Rot. Bonds8

About 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine

2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine (PubChem CID 56780994) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
PubChem CID56780994
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccc(CNCCn2cc(C)cn2)cc1
InChIInChI=1S/C16H21N3O/c1-3-10-20-16-6-4-15(5-7-16)12-17-8-9-19-13-14(2)11-18-19/h3-7,11,13,17H,1,8-10,12H2,2H3
InChIKeyHAFHVRUCIFEOQU-UHFFFAOYSA-N
XLogP2.55
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649741
N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649533
2-methyl-N-[[4-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 62447638
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
CID 115989461
N-[[4-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 62447636
1-methyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazol-4-amine
CID 43534816
2-(4-methylpyrazol-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114094649
N-[(2,5-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649568
4-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]phenol
CID 61237649
N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
CID 54847664
6-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]pyridin-3-ol
CID 113384054
2-[4-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]ethanamine
CID 60874221

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine (CID 56780994) is 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine is C=CCOc1ccc(CNCCn2cc(C)cn2)cc1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine?
The InChIKey is HAFHVRUCIFEOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-10-20-16-6-4-15(5-7-16)12-17-8-9-19-13-14(2)11-18-19/h3-7,11,13,17H,1,8-10,12H2,2H3.
What are the key properties of 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine?
2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine has a molecular weight of 271.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 56780994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).