[4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium

C27H34FN2O+ — CID 2045301

IUPAC[4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium
SMILESCC(C)Oc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H33FN2O/c1-20(2)31-26-15-9-23(10-16-26)27(22-7-11-24(28)12-8-22)17-18-29-19-21-5-13-25(14-6-21)30(3)4/h5-16,20,27,29H,17-19H2,1-4H3/p+1/t27-/m0/s1
InChIKeyMTOKEFKJIBORGF-MHZLTWQESA-O
MW421.58 g/mol
LogP4.96
Rot. Bonds10

About [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium

[4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium (PubChem CID 2045301) has the molecular formula C27H34FN2O+ and a molecular weight of 421.58 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium
PubChem CID2045301
Molecular FormulaC27H34FN2O+
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name[4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium
SMILESCC(C)Oc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H33FN2O/c1-20(2)31-26-15-9-23(10-16-26)27(22-7-11-24(28)12-8-22)17-18-29-19-21-5-13-25(14-6-21)30(3)4/h5-16,20,27,29H,17-19H2,1-4H3/p+1/t27-/m0/s1
InChIKeyMTOKEFKJIBORGF-MHZLTWQESA-O
XLogP4.96
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7714694
[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-(furan-2-ylmethyl)azanium
CID 7707305
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
CID 5032799
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
CID 5122382
2-(4-fluorophenyl)-1-(4-propan-2-yloxyphenyl)ethanol
CID 61087614
[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium
CID 7707419
N,N-dimethyl-4-(4-propan-2-yloxyphenyl)aniline
CID 159991714
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide
CID 40877913
1-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]pyrrolidine-2,5-dione
CID 2047574
3-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 3536820
2-[(3S)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione
CID 2041078
N-[3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 4649390

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium?
The IUPAC name of [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium (CID 2045301) is [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium.
What is the SMILES notation for [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium?
The canonical SMILES for [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium is CC(C)Oc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium?
The InChIKey is MTOKEFKJIBORGF-MHZLTWQESA-O. The full InChI is InChI=1S/C27H33FN2O/c1-20(2)31-26-15-9-23(10-16-26)27(22-7-11-24(28)12-8-22)17-18-29-19-21-5-13-25(14-6-21)30(3)4/h5-16,20,27,29H,17-19H2,1-4H3/p+1/t27-/m0/s1.
What are the key properties of [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium?
[4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium has a molecular weight of 421.58 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium is sourced from PubChem (CID 2045301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).