3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine

C16H27N3 — CID 65177245

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
SMILESCCC(C)n1ccc(CC2=CC(N)CC(C)(C)C2)n1
InChIInChI=1S/C16H27N3/c1-5-12(2)19-7-6-15(18-19)9-13-8-14(17)11-16(3,4)10-13/h6-8,12,14H,5,9-11,17H2,1-4H3
InChIKeyOVXVAYCXASDTKO-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.47
Rot. Bonds4

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine

3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine (PubChem CID 65177245) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
PubChem CID65177245
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
SMILESCCC(C)n1ccc(CC2=CC(N)CC(C)(C)C2)n1
InChIInChI=1S/C16H27N3/c1-5-12(2)19-7-6-15(18-19)9-13-8-14(17)11-16(3,4)10-13/h6-8,12,14H,5,9-11,17H2,1-4H3
InChIKeyOVXVAYCXASDTKO-UHFFFAOYSA-N
XLogP3.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine (CID 65177245) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine is CCC(C)n1ccc(CC2=CC(N)CC(C)(C)C2)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The InChIKey is OVXVAYCXASDTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-5-12(2)19-7-6-15(18-19)9-13-8-14(17)11-16(3,4)10-13/h6-8,12,14H,5,9-11,17H2,1-4H3.
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 65177245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).