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

C22H31FN2O3P+ — CID 90399620

IUPAC3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESCc1cc(CNCCCO[P+](=O)O)ccc1NCCCCCc1ccc(F)cc1
InChIInChI=1S/C22H30FN2O3P/c1-18-16-20(17-24-13-5-15-28-29(26)27)9-12-22(18)25-14-4-2-3-6-19-7-10-21(23)11-8-19/h7-12,16,24-25H,2-6,13-15,17H2,1H3/p+1
InChIKeyAAXFFILJNNWKLW-UHFFFAOYSA-O
MW421.47 g/mol
LogP5.11
Rot. Bonds14

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

3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90399620) has the molecular formula C22H31FN2O3P+ and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90399620
Molecular FormulaC22H31FN2O3P+
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESCc1cc(CNCCCO[P+](=O)O)ccc1NCCCCCc1ccc(F)cc1
InChIInChI=1S/C22H30FN2O3P/c1-18-16-20(17-24-13-5-15-28-29(26)27)9-12-22(18)25-14-4-2-3-6-19-7-10-21(23)11-8-19/h7-12,16,24-25H,2-6,13-15,17H2,1H3/p+1
InChIKeyAAXFFILJNNWKLW-UHFFFAOYSA-O
XLogP5.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.11
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-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90401215
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-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227450
3-[[4-[5-(4-chlorophenyl)pentylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227462
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
N-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 113232261
4-fluoro-N-heptyl-2-methylaniline
CID 43129346
N-dodecyl-4-fluoro-2-methylaniline
CID 63489528
4-fluoro-N-hexyl-2-methylaniline
CID 28877875
3-[[3-fluoro-4-(5-methyl-5-phenylhexyl)sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227906
6-(4-fluorophenyl)-N-propylhexan-1-amine
CID 65308488

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90399620) is 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium is Cc1cc(CNCCCO[P+](=O)O)ccc1NCCCCCc1ccc(F)cc1.
What is the InChIKey of 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is AAXFFILJNNWKLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30FN2O3P/c1-18-16-20(17-24-13-5-15-28-29(26)27)9-12-22(18)25-14-4-2-3-6-19-7-10-21(23)11-8-19/h7-12,16,24-25H,2-6,13-15,17H2,1H3/p+1.
What are the key properties of 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 421.47 g/mol, XLogP of 5.11, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90399620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).