1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine

C17H23N3O — CID 70457658

IUPAC1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine
SMILESCC(NCc1cnccn1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23N3O/c1-13(20-12-15-11-18-9-10-19-15)21-16-7-5-14(6-8-16)17(2,3)4/h5-11,13,20H,12H2,1-4H3
InChIKeyVHRAACGPLSVNQV-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.29
Rot. Bonds5

About 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine

1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine (PubChem CID 70457658) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine
PubChem CID70457658
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine
SMILESCC(NCc1cnccn1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23N3O/c1-13(20-12-15-11-18-9-10-19-15)21-16-7-5-14(6-8-16)17(2,3)4/h5-11,13,20H,12H2,1-4H3
InChIKeyVHRAACGPLSVNQV-UHFFFAOYSA-N
XLogP3.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine?
The IUPAC name of 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine (CID 70457658) is 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine is CC(NCc1cnccn1)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine?
The InChIKey is VHRAACGPLSVNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13(20-12-15-11-18-9-10-19-15)21-16-7-5-14(6-8-16)17(2,3)4/h5-11,13,20H,12H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine?
1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine has a molecular weight of 285.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-N-(pyrazin-2-ylmethyl)ethanamine is sourced from PubChem (CID 70457658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).