1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol

C18H25N3O2 — CID 3069766

IUPAC1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
SMILESC=C(c1ccccc1OCC(O)CNC(C)(C)C)n1cccn1
InChIInChI=1S/C18H25N3O2/c1-14(21-11-7-10-20-21)16-8-5-6-9-17(16)23-13-15(22)12-19-18(2,3)4/h5-11,15,19,22H,1,12-13H2,2-4H3
InChIKeyJXPMOHORRCTRTH-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.53
Rot. Bonds7

About 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol

1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol (PubChem CID 3069766) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
PubChem CID3069766
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
SMILESC=C(c1ccccc1OCC(O)CNC(C)(C)C)n1cccn1
InChIInChI=1S/C18H25N3O2/c1-14(21-11-7-10-20-21)16-8-5-6-9-17(16)23-13-15(22)12-19-18(2,3)4/h5-11,15,19,22H,1,12-13H2,2-4H3
InChIKeyJXPMOHORRCTRTH-UHFFFAOYSA-N
XLogP2.53
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol (CID 3069766) is 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol is C=C(c1ccccc1OCC(O)CNC(C)(C)C)n1cccn1.
What is the InChIKey of 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol?
The InChIKey is JXPMOHORRCTRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14(21-11-7-10-20-21)16-8-5-6-9-17(16)23-13-15(22)12-19-18(2,3)4/h5-11,15,19,22H,1,12-13H2,2-4H3.
What are the key properties of 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol?
1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol has a molecular weight of 315.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol is sourced from PubChem (CID 3069766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).