N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine

C33H35F2NO — CID 90964214

IUPACN,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
SMILESCc1cccc(C)c1C(CN(Cc1ccccc1)Cc1ccccc1)OCCCc1ccc(F)cc1F
InChIInChI=1S/C33H35F2NO/c1-25-11-9-12-26(2)33(25)32(37-20-10-17-29-18-19-30(34)21-31(29)35)24-36(22-27-13-5-3-6-14-27)23-28-15-7-4-8-16-28/h3-9,11-16,18-19,21,32H,10,17,20,22-24H2,1-2H3
InChIKeyGRUVKXDQLISXAK-UHFFFAOYSA-N
MW499.65 g/mol
LogP7.97
Rot. Bonds12

About N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine

N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine (PubChem CID 90964214) has the molecular formula C33H35F2NO and a molecular weight of 499.65 g/mol. Its IUPAC name is N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
PubChem CID90964214
Molecular FormulaC33H35F2NO
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC NameN,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
SMILESCc1cccc(C)c1C(CN(Cc1ccccc1)Cc1ccccc1)OCCCc1ccc(F)cc1F
InChIInChI=1S/C33H35F2NO/c1-25-11-9-12-26(2)33(25)32(37-20-10-17-29-18-19-30(34)21-31(29)35)24-36(22-27-13-5-3-6-14-27)23-28-15-7-4-8-16-28/h3-9,11-16,18-19,21,32H,10,17,20,22-24H2,1-2H3
InChIKeyGRUVKXDQLISXAK-UHFFFAOYSA-N
XLogP7.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.97
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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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine?
The IUPAC name of N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine (CID 90964214) is N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine?
The canonical SMILES for N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine is Cc1cccc(C)c1C(CN(Cc1ccccc1)Cc1ccccc1)OCCCc1ccc(F)cc1F.
What is the InChIKey of N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine?
The InChIKey is GRUVKXDQLISXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2NO/c1-25-11-9-12-26(2)33(25)32(37-20-10-17-29-18-19-30(34)21-31(29)35)24-36(22-27-13-5-3-6-14-27)23-28-15-7-4-8-16-28/h3-9,11-16,18-19,21,32H,10,17,20,22-24H2,1-2H3.
What are the key properties of N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine?
N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine has a molecular weight of 499.65 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine is sourced from PubChem (CID 90964214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).