1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one

C21H27NO3 — CID 4932

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IUPAC1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
SMILESCCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIInChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
InChIKeyJWHAUXFOSRPERK-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.24
Rot. Bonds11

About 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one

1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 4932) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
PubChem CID4932
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
SMILESCCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIInChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
InChIKeyJWHAUXFOSRPERK-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Levobunolol
CID 39468
Propafenone Hydrochloride
CID 36708
(+-)-Bunolol
CID 3914
Levobunolol Hydrochloride
CID 5284409
Etafenone
CID 3275
Tolamolol
CID 37910
Berlafenone
CID 65691
Propafenone, (R)-
CID 184819
Butofilolol
CID 68838
Diprafenone
CID 71249
Propafenone, (S)-
CID 184820
5-Hydroxypropafenone
CID 107927

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one (CID 4932) is 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one is CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is JWHAUXFOSRPERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3.
What are the key properties of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 4932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).