N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride

C25H26F6NOP — CID 11167974

IUPACN-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride
SMILESC#Cc1ccc(COc2ccc(CNCc3cc(C)cc(C)c3)cc2)cc1.F.FP(F)(F)(F)F
InChIInChI=1S/C25H25NO.F5P.FH/c1-4-21-5-7-23(8-6-21)18-27-25-11-9-22(10-12-25)16-26-17-24-14-19(2)13-20(3)15-24;1-6(2,3,4)5;/h1,5-15,26H,16-18H2,2-3H3;;1H
InChIKeyYWJOEUZKCKEWIV-UHFFFAOYSA-N
MW501.45 g/mol
LogP8.27
Rot. Bonds7

About N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride

N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride (PubChem CID 11167974) has the molecular formula C25H26F6NOP and a molecular weight of 501.45 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride
PubChem CID11167974
Molecular FormulaC25H26F6NOP
Molecular Weight501.45 g/mol
Exact Mass501.17
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride
SMILESC#Cc1ccc(COc2ccc(CNCc3cc(C)cc(C)c3)cc2)cc1.F.FP(F)(F)(F)F
InChIInChI=1S/C25H25NO.F5P.FH/c1-4-21-5-7-23(8-6-21)18-27-25-11-9-22(10-12-25)16-26-17-24-14-19(2)13-20(3)15-24;1-6(2,3,4)5;/h1,5-15,26H,16-18H2,2-3H3;;1H
InChIKeyYWJOEUZKCKEWIV-UHFFFAOYSA-N
XLogP8.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-[4-[(4-methylphenyl)methoxy]phenyl]methanamine;hydrochloride
CID 17054404
1-(4-ethynylphenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 141427580
N-[[4-[(4-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62450171
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054354
1-[(4-iodophenoxy)methyl]-3,5-dimethylbenzene
CID 60644543
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanamine;hydrochloride
CID 17292549
N-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62453982
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
1-[4-[[4-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]phenyl]methoxy]phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 102466703
N-[[4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 65499942
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17054378

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride (CID 11167974) is N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride is C#Cc1ccc(COc2ccc(CNCc3cc(C)cc(C)c3)cc2)cc1.F.FP(F)(F)(F)F.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride?
The InChIKey is YWJOEUZKCKEWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO.F5P.FH/c1-4-21-5-7-23(8-6-21)18-27-25-11-9-22(10-12-25)16-26-17-24-14-19(2)13-20(3)15-24;1-6(2,3,4)5;/h1,5-15,26H,16-18H2,2-3H3;;1H.
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride?
N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride has a molecular weight of 501.45 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-1-[4-[(4-ethynylphenyl)methoxy]phenyl]methanamine;pentafluoro-lambda5-phosphane;hydrofluoride is sourced from PubChem (CID 11167974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).