2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C12H23N3O — CID 61483675

IUPAC2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)CCOCCNCc1cnn(C)c1
InChIInChI=1S/C12H23N3O/c1-11(2)4-6-16-7-5-13-8-12-9-14-15(3)10-12/h9-11,13H,4-8H2,1-3H3
InChIKeyVSDPIIMDLDJHNY-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.57
Rot. Bonds8

About 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 61483675) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID61483675
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)CCOCCNCc1cnn(C)c1
InChIInChI=1S/C12H23N3O/c1-11(2)4-6-16-7-5-13-8-12-9-14-15(3)10-12/h9-11,13H,4-8H2,1-3H3
InChIKeyVSDPIIMDLDJHNY-UHFFFAOYSA-N
XLogP1.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115768938
2-(3-methylbutoxy)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66397924
3-(2-methoxyethoxy)-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28721823
N-[(1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28600272
2-(3-methylbutoxy)-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102880820
2,5-dimethyl-1-[(1-methylpyrazol-4-yl)methylamino]hexan-2-ol
CID 111449388
2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 54971643
N-[(4-tert-butylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 63477065
3-cyclohexyloxy-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28720311
2-(3-methylbutoxy)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 66130579
4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride
CID 126966638

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 61483675) is 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is CC(C)CCOCCNCc1cnn(C)c1.
What is the InChIKey of 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is VSDPIIMDLDJHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-11(2)4-6-16-7-5-13-8-12-9-14-15(3)10-12/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 225.34 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 61483675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).