N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine

C28H33F2NO — CID 23502684

IUPACN-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine
SMILESCCN(Cc1ccccc1)CC(OCCCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C28H33F2NO/c1-4-31(19-23-13-6-5-7-14-23)20-27(28-21(2)11-8-12-22(28)3)32-18-10-15-24-25(29)16-9-17-26(24)30/h5-9,11-14,16-17,27H,4,10,15,18-20H2,1-3H3
InChIKeyRTPNXYXWLKTJGX-UHFFFAOYSA-N
MW437.57 g/mol
LogP6.79
Rot. Bonds11

About N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine

N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine (PubChem CID 23502684) has the molecular formula C28H33F2NO and a molecular weight of 437.57 g/mol. Its IUPAC name is N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine.

Molecular Properties

Compound NameN-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine
PubChem CID23502684
Molecular FormulaC28H33F2NO
Molecular Weight437.57 g/mol
Exact Mass437.25
IUPAC NameN-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine
SMILESCCN(Cc1ccccc1)CC(OCCCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C28H33F2NO/c1-4-31(19-23-13-6-5-7-14-23)20-27(28-21(2)11-8-12-22(28)3)32-18-10-15-24-25(29)16-9-17-26(24)30/h5-9,11-14,16-17,27H,4,10,15,18-20H2,1-3H3
InChIKeyRTPNXYXWLKTJGX-UHFFFAOYSA-N
XLogP6.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide
CID 162261648
[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium
CID 23502687
N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine
CID 23502671
[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium
CID 23502698
N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
CID 23502681
1,3-dimethyl-2-(3-phenyl-1-phenylmethoxypropyl)benzene
CID 154712363
N'-benzyl-N'-ethyl-2-phenylpropane-1,3-diamine
CID 43532152
N'-benzyl-N'-[(2,6-difluorophenyl)methyl]propane-1,3-diamine
CID 107365236
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N,N-dibenzyl-3-propan-2-yloxypropan-1-amine
CID 112820656
N'-benzyl-N'-ethyl-1-phenylethane-1,2-diamine
CID 43126115

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine?
The IUPAC name of N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine (CID 23502684) is N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine.
What is the SMILES notation for N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine?
The canonical SMILES for N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine is CCN(Cc1ccccc1)CC(OCCCc1c(F)cccc1F)c1c(C)cccc1C.
What is the InChIKey of N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine?
The InChIKey is RTPNXYXWLKTJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NO/c1-4-31(19-23-13-6-5-7-14-23)20-27(28-21(2)11-8-12-22(28)3)32-18-10-15-24-25(29)16-9-17-26(24)30/h5-9,11-14,16-17,27H,4,10,15,18-20H2,1-3H3.
What are the key properties of N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine?
N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine has a molecular weight of 437.57 g/mol, XLogP of 6.79, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-ethylethanamine is sourced from PubChem (CID 23502684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).