3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium

C21H28ClFN2O3P+ — CID 90401215

IUPAC3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1ccc(NCCCCCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C21H27ClFN2O3P/c22-20-15-18(16-24-12-4-14-28-29(26)27)8-11-21(20)25-13-3-1-2-5-17-6-9-19(23)10-7-17/h6-11,15,24-25H,1-5,12-14,16H2/p+1
InChIKeyRPAVVTYIFCWADP-UHFFFAOYSA-O
MW441.89 g/mol
LogP5.45
Rot. Bonds14

About 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90401215) has the molecular formula C21H28ClFN2O3P+ and a molecular weight of 441.89 g/mol. Its IUPAC name is 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90401215
Molecular FormulaC21H28ClFN2O3P+
Molecular Weight441.89 g/mol
Exact Mass441.15
IUPAC Name3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1ccc(NCCCCCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C21H27ClFN2O3P/c22-20-15-18(16-24-12-4-14-28-29(26)27)8-11-21(20)25-13-3-1-2-5-17-6-9-19(23)10-7-17/h6-11,15,24-25H,1-5,12-14,16H2/p+1
InChIKeyRPAVVTYIFCWADP-UHFFFAOYSA-O
XLogP5.45
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399620
3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399576
3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399597
3-[[4-[5-(4-chlorophenyl)pentylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227462
3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399587
3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227450
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
N-[(3,4-dichlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 11958378
2-chloro-4-[(4-phenylbutylamino)methyl]phenol
CID 142098932
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
3-[[4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227945
2-chloro-5-fluoro-N-(4-phenylbutyl)aniline
CID 107528122

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90401215) is 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1ccc(NCCCCCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is RPAVVTYIFCWADP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27ClFN2O3P/c22-20-15-18(16-24-12-4-14-28-29(26)27)8-11-21(20)25-13-3-1-2-5-17-6-9-19(23)10-7-17/h6-11,15,24-25H,1-5,12-14,16H2/p+1.
What are the key properties of 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 441.89 g/mol, XLogP of 5.45, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90401215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).