N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine

C13H25N3O — CID 83083257

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
SMILESCCOCCNCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H25N3O/c1-6-17-8-7-14-9-11-10-16(5)15-12(11)13(2,3)4/h10,14H,6-9H2,1-5H3
InChIKeyKVNPLZMUBOASER-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.84
Rot. Bonds6

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine (PubChem CID 83083257) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
PubChem CID83083257
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
SMILESCCOCCNCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H25N3O/c1-6-17-8-7-14-9-11-10-16(5)15-12(11)13(2,3)4/h10,14H,6-9H2,1-5H3
InChIKeyKVNPLZMUBOASER-UHFFFAOYSA-N
XLogP1.84
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.84
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-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine (CID 83083257) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine is CCOCCNCc1cn(C)nc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine?
The InChIKey is KVNPLZMUBOASER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-6-17-8-7-14-9-11-10-16(5)15-12(11)13(2,3)4/h10,14H,6-9H2,1-5H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine has a molecular weight of 239.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine is sourced from PubChem (CID 83083257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).