N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine

C25H35F2NO — CID 15552392

IUPACN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCC(OCCCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C25H35F2NO/c1-5-20(6-2)16-28-17-24(25-18(3)10-7-11-19(25)4)29-15-9-12-21-22(26)13-8-14-23(21)27/h7-8,10-11,13-14,20,24,28H,5-6,9,12,15-17H2,1-4H3
InChIKeyIMXPITVVIOEUDQ-UHFFFAOYSA-N
MW403.56 g/mol
LogP6.30
Rot. Bonds12

About N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine

N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine (PubChem CID 15552392) has the molecular formula C25H35F2NO and a molecular weight of 403.56 g/mol. Its IUPAC name is N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine
PubChem CID15552392
Molecular FormulaC25H35F2NO
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC NameN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCC(OCCCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C25H35F2NO/c1-5-20(6-2)16-28-17-24(25-18(3)10-7-11-19(25)4)29-15-9-12-21-22(26)13-8-14-23(21)27/h7-8,10-11,13-14,20,24,28H,5-6,9,12,15-17H2,1-4H3
InChIKeyIMXPITVVIOEUDQ-UHFFFAOYSA-N
XLogP6.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
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-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine?
The IUPAC name of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine (CID 15552392) is N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine.
What is the SMILES notation for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine?
The canonical SMILES for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine is CCC(CC)CNCC(OCCCc1c(F)cccc1F)c1c(C)cccc1C.
What is the InChIKey of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine?
The InChIKey is IMXPITVVIOEUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2NO/c1-5-20(6-2)16-28-17-24(25-18(3)10-7-11-19(25)4)29-15-9-12-21-22(26)13-8-14-23(21)27/h7-8,10-11,13-14,20,24,28H,5-6,9,12,15-17H2,1-4H3.
What are the key properties of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine?
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine has a molecular weight of 403.56 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine is sourced from PubChem (CID 15552392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).