6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine

C13H25N3O — CID 114273797

IUPAC6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine
SMILESCCOc1cnn(CCCCC(C)(C)CN)c1
InChIInChI=1S/C13H25N3O/c1-4-17-12-9-15-16(10-12)8-6-5-7-13(2,3)11-14/h9-10H,4-8,11,14H2,1-3H3
InChIKeyJTHVEZOKWPRWCF-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.44
Rot. Bonds8

About 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine

6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine (PubChem CID 114273797) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine.

Molecular Properties

Compound Name6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine
PubChem CID114273797
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine
SMILESCCOc1cnn(CCCCC(C)(C)CN)c1
InChIInChI=1S/C13H25N3O/c1-4-17-12-9-15-16(10-12)8-6-5-7-13(2,3)11-14/h9-10H,4-8,11,14H2,1-3H3
InChIKeyJTHVEZOKWPRWCF-UHFFFAOYSA-N
XLogP2.44
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.44
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 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine?
The IUPAC name of 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine (CID 114273797) is 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine.
What is the SMILES notation for 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine?
The canonical SMILES for 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine is CCOc1cnn(CCCCC(C)(C)CN)c1.
What is the InChIKey of 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine?
The InChIKey is JTHVEZOKWPRWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-17-12-9-15-16(10-12)8-6-5-7-13(2,3)11-14/h9-10H,4-8,11,14H2,1-3H3.
What are the key properties of 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine?
6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine has a molecular weight of 239.36 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexan-1-amine is sourced from PubChem (CID 114273797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).