1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine

C16H25N3 — CID 139557415

IUPAC1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine
SMILESCc1cc(C)n(C(C)(C)C)n1.NCc1ccccc1
InChIInChI=1S/C9H16N2.C7H9N/c1-7-6-8(2)11(10-7)9(3,4)5;8-6-7-4-2-1-3-5-7/h6H,1-5H3;1-5H,6,8H2
InChIKeyWYIKGITYFQHZEE-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.40
Rot. Bonds1

About 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine

1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine (PubChem CID 139557415) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine
PubChem CID139557415
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine
SMILESCc1cc(C)n(C(C)(C)C)n1.NCc1ccccc1
InChIInChI=1S/C9H16N2.C7H9N/c1-7-6-8(2)11(10-7)9(3,4)5;8-6-7-4-2-1-3-5-7/h6H,1-5H3;1-5H,6,8H2
InChIKeyWYIKGITYFQHZEE-UHFFFAOYSA-N
XLogP3.40
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine?
The IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine (CID 139557415) is 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine?
The canonical SMILES for 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine is Cc1cc(C)n(C(C)(C)C)n1.NCc1ccccc1.
What is the InChIKey of 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine?
The InChIKey is WYIKGITYFQHZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C7H9N/c1-7-6-8(2)11(10-7)9(3,4)5;8-6-7-4-2-1-3-5-7/h6H,1-5H3;1-5H,6,8H2.
What are the key properties of 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine?
1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine has a molecular weight of 259.40 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine is sourced from PubChem (CID 139557415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).