1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol

C15H23NO2 — CID 2119

💊View drug profile → alprenolol
IUPAC1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CNC(C)C
InChIInChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
InChIKeyPAZJSJFMUHDSTF-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.15
Rot. Bonds8

About 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol

1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 2119) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID2119
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CNC(C)C
InChIInChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
InChIKeyPAZJSJFMUHDSTF-UHFFFAOYSA-N
XLogP2.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Atenolol
CID 2249
Bisoprolol
CID 2405
Propranolol
CID 4946
Metoprolol
CID 4171
Atomoxetine
CID 54841
Propranolol Hydrochloride
CID 62882
Esmolol Hydrochloride
CID 104769
Betaxolol
CID 2369
Oxprenolol
CID 4631
Esmolol
CID 59768
Penbutolol
CID 37464
Betaxolol Hydrochloride
CID 107952

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 2119) is 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)CNC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is PAZJSJFMUHDSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3.
What are the key properties of 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol?
1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 249.35 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 2119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).