N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

C12H23N3O — CID 95930021

IUPACN-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(CC(C)(C)C)c1
InChIInChI=1S/C12H23N3O/c1-12(2,3)10-15-9-11(8-14-15)7-13-5-6-16-4/h8-9,13H,5-7,10H2,1-4H3
InChIKeyOFBUFDNQEDKLCX-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.67
Rot. Bonds6

About N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 95930021) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID95930021
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(CC(C)(C)C)c1
InChIInChI=1S/C12H23N3O/c1-12(2,3)10-15-9-11(8-14-15)7-13-5-6-16-4/h8-9,13H,5-7,10H2,1-4H3
InChIKeyOFBUFDNQEDKLCX-UHFFFAOYSA-N
XLogP1.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 95930021) is N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(CC(C)(C)C)c1.
What is the InChIKey of N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is OFBUFDNQEDKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-12(2,3)10-15-9-11(8-14-15)7-13-5-6-16-4/h8-9,13H,5-7,10H2,1-4H3.
What are the key properties of N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 225.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 95930021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).