Alprenolol, (S)-

C15H23NO2 — CID 204665

IUPAC(2S)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESCC(C)NC[C@@H](COC1=CC=CC=C1CC=C)O
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/t14-/m0/s1
InChIKeyPAZJSJFMUHDSTF-AWEZNQCLSA-N
MW249.35 g/mol
LogP3.10
Rot. Bonds8

About Alprenolol, (S)-

Alprenolol, (S)- (PubChem CID 204665) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (2S)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound NameAlprenolol, (S)-
PubChem CID204665
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(2S)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESCC(C)NC[C@@H](COC1=CC=CC=C1CC=C)O
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/t14-/m0/s1
InChIKeyPAZJSJFMUHDSTF-AWEZNQCLSA-N
XLogP3.10
TPSA41.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity231

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze Alprenolol, (S)- with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Atenolol
CID 2249
Bisoprolol
CID 2405
Alprenolol
CID 2119
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

Frequently Asked Questions

What is the IUPAC name of Alprenolol, (S)-?
The IUPAC name of Alprenolol, (S)- (CID 204665) is (2S)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for Alprenolol, (S)-?
The canonical SMILES for Alprenolol, (S)- is CC(C)NC[C@@H](COC1=CC=CC=C1CC=C)O.
What is the InChIKey of Alprenolol, (S)-?
The InChIKey is PAZJSJFMUHDSTF-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of Alprenolol, (S)-?
Alprenolol, (S)- has a molecular weight of 249.35 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Alprenolol, (S)- is sourced from PubChem (CID 204665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).