1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one

C21H25Cl2NO3 — CID 70291265

IUPAC1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one
SMILESCCCNCC(O)COc1ccccc1CC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2NO3/c1-2-9-24-13-19(26)14-27-21-6-4-3-5-16(21)11-18(25)10-15-7-8-17(22)12-20(15)23/h3-8,12,19,24,26H,2,9-11,13-14H2,1H3
InChIKeyYZGNCBZLNXAVFU-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.09
Rot. Bonds11

About 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one

1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one (PubChem CID 70291265) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one
PubChem CID70291265
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Name1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one
SMILESCCCNCC(O)COc1ccccc1CC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2NO3/c1-2-9-24-13-19(26)14-27-21-6-4-3-5-16(21)11-18(25)10-15-7-8-17(22)12-20(15)23/h3-8,12,19,24,26H,2,9-11,13-14H2,1H3
InChIKeyYZGNCBZLNXAVFU-UHFFFAOYSA-N
XLogP4.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.09
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

3-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938626
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-1-(3-methoxyphenyl)propan-1-one
CID 14369347
1-(2,4-dichlorophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938687
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
1-(2-aminoethylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62140528
1-[2-(2,4-dichlorophenyl)ethylamino]-3-ethoxypropan-2-ol
CID 63934394
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
1-(2,4-dichlorophenoxy)-3-[2-(dimethylamino)ethylamino]propan-2-ol
CID 60635084
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350
1-(2-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43173825

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one (CID 70291265) is 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one is CCCNCC(O)COc1ccccc1CC(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one?
The InChIKey is YZGNCBZLNXAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3/c1-2-9-24-13-19(26)14-27-21-6-4-3-5-16(21)11-18(25)10-15-7-8-17(22)12-20(15)23/h3-8,12,19,24,26H,2,9-11,13-14H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one?
1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one has a molecular weight of 410.34 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one is sourced from PubChem (CID 70291265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).