Penbutolol

C18H29NO2 — CID 37464

IUPAC(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
SMILESCC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O
InChIInChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyKQXKVJAGOJTNJS-HNNXBMFYSA-N
MW291.40 g/mol
LogP4.20
Rot. Bonds7

About Penbutolol

Penbutolol (PubChem CID 37464) has the molecular formula C18H29NO2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol.

Molecular Properties

Compound NamePenbutolol
PubChem CID37464
Molecular FormulaC18H29NO2
Molecular Weight291.40 g/mol
Exact Mass291.22
IUPAC Name(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
SMILESCC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O
InChIInChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyKQXKVJAGOJTNJS-HNNXBMFYSA-N
XLogP4.20
TPSA41.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity294

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Bisoprolol
CID 2405
Nadolol
CID 39147
Alprenolol
CID 2119
Propranolol
CID 4946
Metoprolol
CID 4171
Propranolol Hydrochloride
CID 62882
Betaxolol
CID 2369
Betaxolol Hydrochloride
CID 107952
Dexpropranolol Hydrochloride
CID 66366
Dexpropranolol
CID 21138
Toliprolol
CID 18047
Penbutolol Sulfate
CID 38010

Frequently Asked Questions

What is the IUPAC name of Penbutolol?
The IUPAC name of Penbutolol (CID 37464) is (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol.
What is the SMILES notation for Penbutolol?
The canonical SMILES for Penbutolol is CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.
What is the InChIKey of Penbutolol?
The InChIKey is KQXKVJAGOJTNJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of Penbutolol?
Penbutolol has a molecular weight of 291.40 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Penbutolol is sourced from PubChem (CID 37464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).