O-Demethylmetoprolol

C14H23NO3 — CID 162181

IUPAC1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(COC1=CC=C(C=C1)CCO)O
InChIInChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKeyCUKXSBOAIJILRY-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.30
Rot. Bonds8

About O-Demethylmetoprolol

O-Demethylmetoprolol (PubChem CID 162181) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound NameO-Demethylmetoprolol
PubChem CID162181
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(COC1=CC=C(C=C1)CCO)O
InChIInChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKeyCUKXSBOAIJILRY-UHFFFAOYSA-N
XLogP1.30
TPSA61.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity203

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Atenolol
CID 2249
Bisoprolol
CID 2405
Alprenolol
CID 2119
Propranolol
CID 4946
Metoprolol
CID 4171
Anisomycin
CID 253602
Isoxsuprine Hydrochloride
CID 11368
Propranolol Hydrochloride
CID 62882
Esmolol Hydrochloride
CID 104769
Betaxolol
CID 2369
Oxprenolol
CID 4631
Esmolol
CID 59768

Frequently Asked Questions

What is the IUPAC name of O-Demethylmetoprolol?
The IUPAC name of O-Demethylmetoprolol (CID 162181) is 1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for O-Demethylmetoprolol?
The canonical SMILES for O-Demethylmetoprolol is CC(C)NCC(COC1=CC=C(C=C1)CCO)O.
What is the InChIKey of O-Demethylmetoprolol?
The InChIKey is CUKXSBOAIJILRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3.
What are the key properties of O-Demethylmetoprolol?
O-Demethylmetoprolol has a molecular weight of 253.34 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-Demethylmetoprolol is sourced from PubChem (CID 162181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).