2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride

C15H22ClN3O — CID 126965242

IUPAC2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride
SMILESCC(C)Cn1ccc(CNCc2ccccc2O)n1.Cl
InChIInChI=1S/C15H21N3O.ClH/c1-12(2)11-18-8-7-14(17-18)10-16-9-13-5-3-4-6-15(13)19;/h3-8,12,16,19H,9-11H2,1-2H3;1H
InChIKeyBCKKNGLOVXHLCX-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.96
Rot. Bonds6

About 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride

2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride (PubChem CID 126965242) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride
PubChem CID126965242
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride
SMILESCC(C)Cn1ccc(CNCc2ccccc2O)n1.Cl
InChIInChI=1S/C15H21N3O.ClH/c1-12(2)11-18-8-7-14(17-18)10-16-9-13-5-3-4-6-15(13)19;/h3-8,12,16,19H,9-11H2,1-2H3;1H
InChIKeyBCKKNGLOVXHLCX-UHFFFAOYSA-N
XLogP2.96
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.96
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-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride (CID 126965242) is 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride is CC(C)Cn1ccc(CNCc2ccccc2O)n1.Cl.
What is the InChIKey of 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride?
The InChIKey is BCKKNGLOVXHLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O.ClH/c1-12(2)11-18-8-7-14(17-18)10-16-9-13-5-3-4-6-15(13)19;/h3-8,12,16,19H,9-11H2,1-2H3;1H.
What are the key properties of 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride?
2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 126965242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).