N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine

C21H31N3O — CID 46219247

IUPACN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCCCCc1ccc(-c2nc(CNCCC3CCCN3C)co2)cc1
InChIInChI=1S/C21H31N3O/c1-3-4-6-17-8-10-18(11-9-17)21-23-19(16-25-21)15-22-13-12-20-7-5-14-24(20)2/h8-11,16,20,22H,3-7,12-15H2,1-2H3
InChIKeyJQYSHVUSVDJUIR-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.26
Rot. Bonds9

About N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine

N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine (PubChem CID 46219247) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
PubChem CID46219247
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC NameN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCCCCc1ccc(-c2nc(CNCCC3CCCN3C)co2)cc1
InChIInChI=1S/C21H31N3O/c1-3-4-6-17-8-10-18(11-9-17)21-23-19(16-25-21)15-22-13-12-20-7-5-14-24(20)2/h8-11,16,20,22H,3-7,12-15H2,1-2H3
InChIKeyJQYSHVUSVDJUIR-UHFFFAOYSA-N
XLogP4.26
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.26
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 N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The IUPAC name of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine (CID 46219247) is N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine.
What is the SMILES notation for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The canonical SMILES for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine is CCCCc1ccc(-c2nc(CNCCC3CCCN3C)co2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The InChIKey is JQYSHVUSVDJUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-3-4-6-17-8-10-18(11-9-17)21-23-19(16-25-21)15-22-13-12-20-7-5-14-24(20)2/h8-11,16,20,22H,3-7,12-15H2,1-2H3.
What are the key properties of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine has a molecular weight of 341.50 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine is sourced from PubChem (CID 46219247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).