2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol

C15H21N3O — CID 19627572

IUPAC2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol
SMILESCCCCn1nc(NCc2ccccc2O)cc1C
InChIInChI=1S/C15H21N3O/c1-3-4-9-18-12(2)10-15(17-18)16-11-13-7-5-6-8-14(13)19/h5-8,10,19H,3-4,9,11H2,1-2H3,(H,16,17)
InChIKeyWAMLGQCPYKLNSP-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.31
Rot. Bonds6

About 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol

2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol (PubChem CID 19627572) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol
PubChem CID19627572
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol
SMILESCCCCn1nc(NCc2ccccc2O)cc1C
InChIInChI=1S/C15H21N3O/c1-3-4-9-18-12(2)10-15(17-18)16-11-13-7-5-6-8-14(13)19/h5-8,10,19H,3-4,9,11H2,1-2H3,(H,16,17)
InChIKeyWAMLGQCPYKLNSP-UHFFFAOYSA-N
XLogP3.31
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol (CID 19627572) is 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol is CCCCn1nc(NCc2ccccc2O)cc1C.
What is the InChIKey of 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol?
The InChIKey is WAMLGQCPYKLNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-4-9-18-12(2)10-15(17-18)16-11-13-7-5-6-8-14(13)19/h5-8,10,19H,3-4,9,11H2,1-2H3,(H,16,17).
What are the key properties of 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol?
2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol has a molecular weight of 259.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol is sourced from PubChem (CID 19627572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).