1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine

C18H27N3 — CID 61226558

IUPAC1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine
SMILESCc1nn(CC(N)c2ccc(CC(C)C)cc2)c(C)c1C
InChIInChI=1S/C18H27N3/c1-12(2)10-16-6-8-17(9-7-16)18(19)11-21-15(5)13(3)14(4)20-21/h6-9,12,18H,10-11,19H2,1-5H3
InChIKeyXYNVMRVCLHOLBW-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.71
Rot. Bonds5

About 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine

1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine (PubChem CID 61226558) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine
PubChem CID61226558
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine
SMILESCc1nn(CC(N)c2ccc(CC(C)C)cc2)c(C)c1C
InChIInChI=1S/C18H27N3/c1-12(2)10-16-6-8-17(9-7-16)18(19)11-21-15(5)13(3)14(4)20-21/h6-9,12,18H,10-11,19H2,1-5H3
InChIKeyXYNVMRVCLHOLBW-UHFFFAOYSA-N
XLogP3.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine (CID 61226558) is 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine is Cc1nn(CC(N)c2ccc(CC(C)C)cc2)c(C)c1C.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine?
The InChIKey is XYNVMRVCLHOLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-12(2)10-16-6-8-17(9-7-16)18(19)11-21-15(5)13(3)14(4)20-21/h6-9,12,18H,10-11,19H2,1-5H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine?
1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine has a molecular weight of 285.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 61226558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).