2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol

C17H25N3O2 — CID 111457794

IUPAC2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol
SMILESCC(C)(C)c1[nH]ncc1CNCc1ccccc1OCCO
InChIInChI=1S/C17H25N3O2/c1-17(2,3)16-14(12-19-20-16)11-18-10-13-6-4-5-7-15(13)22-9-8-21/h4-7,12,18,21H,8-11H2,1-3H3,(H,19,20)
InChIKeyAIVKFQPMMNFNEP-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.37
Rot. Bonds7

About 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol

2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol (PubChem CID 111457794) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol
PubChem CID111457794
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol
SMILESCC(C)(C)c1[nH]ncc1CNCc1ccccc1OCCO
InChIInChI=1S/C17H25N3O2/c1-17(2,3)16-14(12-19-20-16)11-18-10-13-6-4-5-7-15(13)22-9-8-21/h4-7,12,18,21H,8-11H2,1-3H3,(H,19,20)
InChIKeyAIVKFQPMMNFNEP-UHFFFAOYSA-N
XLogP2.37
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenyl]methanol
CID 47626527
(1R)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
CID 95579606
(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
CID 95579607
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline
CID 68723027
2-[2-[2-[(tert-butylamino)methyl]phenoxy]ethoxy]ethanol
CID 63063933
2-[2-[[2-[2-[2-[[2-(2-hydroxyethoxy)phenyl]methylamino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]ethanol
CID 102444898
2-[2-[[(2,3-difluorophenyl)methylamino]methyl]phenoxy]ethanol
CID 111457847
2-[2-[[(4-chlorophenyl)methylamino]methyl]phenoxy]ethanol
CID 111457786
2-[2-methoxy-4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethanol
CID 17208366
2-[2-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]phenoxy]ethanol
CID 111467324
2-[2-[[(2,4-dichlorophenyl)methylamino]methyl]phenoxy]ethanol
CID 111457819
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 112732597

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol?
The IUPAC name of 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol (CID 111457794) is 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol is CC(C)(C)c1[nH]ncc1CNCc1ccccc1OCCO.
What is the InChIKey of 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol?
The InChIKey is AIVKFQPMMNFNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)16-14(12-19-20-16)11-18-10-13-6-4-5-7-15(13)22-9-8-21/h4-7,12,18,21H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol?
2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol has a molecular weight of 303.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol is sourced from PubChem (CID 111457794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).