Berlafenone

C19H25NO2 — CID 65691

IUPAC1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol
SMILESCC(C)(C)NCC(COC1=CC=CC=C1C2=CC=CC=C2)O
InChIInChI=1S/C19H25NO2/c1-19(2,3)20-13-16(21)14-22-18-12-8-7-11-17(18)15-9-5-4-6-10-15/h4-12,16,20-21H,13-14H2,1-3H3
InChIKeyDBHPVKNFKBKJCE-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.80
Rot. Bonds7

About Berlafenone

Berlafenone (PubChem CID 65691) has the molecular formula C19H25NO2 and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound NameBerlafenone
PubChem CID65691
Molecular FormulaC19H25NO2
Molecular Weight299.40 g/mol
Exact Mass299.19
IUPAC Name1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol
SMILESCC(C)(C)NCC(COC1=CC=CC=C1C2=CC=CC=C2)O
InChIInChI=1S/C19H25NO2/c1-19(2,3)20-13-16(21)14-22-18-12-8-7-11-17(18)15-9-5-4-6-10-15/h4-12,16,20-21H,13-14H2,1-3H3
InChIKeyDBHPVKNFKBKJCE-UHFFFAOYSA-N
XLogP3.80
TPSA41.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity307

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.80
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
Propafenone
CID 4932
Atomoxetine
CID 54841
Reboxetine
CID 127151
Propranolol Hydrochloride
CID 62882
Betaxolol
CID 2369
Nebivolol
CID 71301
Penbutolol
CID 37464

Frequently Asked Questions

What is the IUPAC name of Berlafenone?
The IUPAC name of Berlafenone (CID 65691) is 1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol.
What is the SMILES notation for Berlafenone?
The canonical SMILES for Berlafenone is CC(C)(C)NCC(COC1=CC=CC=C1C2=CC=CC=C2)O.
What is the InChIKey of Berlafenone?
The InChIKey is DBHPVKNFKBKJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-19(2,3)20-13-16(21)14-22-18-12-8-7-11-17(18)15-9-5-4-6-10-15/h4-12,16,20-21H,13-14H2,1-3H3.
What are the key properties of Berlafenone?
Berlafenone has a molecular weight of 299.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Berlafenone is sourced from PubChem (CID 65691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).