1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol

C18H24ClN3O2 — CID 3069770

IUPAC1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
SMILESC=C(c1cc(Cl)ccc1OCC(O)CNC(C)(C)C)n1cccn1
InChIInChI=1S/C18H24ClN3O2/c1-13(22-9-5-8-21-22)16-10-14(19)6-7-17(16)24-12-15(23)11-20-18(2,3)4/h5-10,15,20,23H,1,11-12H2,2-4H3
InChIKeyRKRUKHATWVFPND-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.18
Rot. Bonds7

About 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol

1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol (PubChem CID 3069770) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
PubChem CID3069770
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
SMILESC=C(c1cc(Cl)ccc1OCC(O)CNC(C)(C)C)n1cccn1
InChIInChI=1S/C18H24ClN3O2/c1-13(22-9-5-8-21-22)16-10-14(19)6-7-17(16)24-12-15(23)11-20-18(2,3)4/h5-10,15,20,23H,1,11-12H2,2-4H3
InChIKeyRKRUKHATWVFPND-UHFFFAOYSA-N
XLogP3.18
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.18
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-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol (CID 3069770) is 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol is C=C(c1cc(Cl)ccc1OCC(O)CNC(C)(C)C)n1cccn1.
What is the InChIKey of 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol?
The InChIKey is RKRUKHATWVFPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-13(22-9-5-8-21-22)16-10-14(19)6-7-17(16)24-12-15(23)11-20-18(2,3)4/h5-10,15,20,23H,1,11-12H2,2-4H3.
What are the key properties of 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol?
1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol has a molecular weight of 349.86 g/mol, XLogP of 3.18, 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-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol is sourced from PubChem (CID 3069770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).