N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine

C21H36FNO — CID 138545674

IUPACN-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine
SMILESCCC(CC)CNC(C)CCC(C)(C)OCCc1ccc(F)cc1
InChIInChI=1S/C21H36FNO/c1-6-18(7-2)16-23-17(3)12-14-21(4,5)24-15-13-19-8-10-20(22)11-9-19/h8-11,17-18,23H,6-7,12-16H2,1-5H3
InChIKeyIKIVHQNXUHOWQS-UHFFFAOYSA-N
MW337.52 g/mol
LogP5.36
Rot. Bonds12

About N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine

N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine (PubChem CID 138545674) has the molecular formula C21H36FNO and a molecular weight of 337.52 g/mol. Its IUPAC name is N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine
PubChem CID138545674
Molecular FormulaC21H36FNO
Molecular Weight337.52 g/mol
Exact Mass337.28
IUPAC NameN-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine
SMILESCCC(CC)CNC(C)CCC(C)(C)OCCc1ccc(F)cc1
InChIInChI=1S/C21H36FNO/c1-6-18(7-2)16-23-17(3)12-14-21(4,5)24-15-13-19-8-10-20(22)11-9-19/h8-11,17-18,23H,6-7,12-16H2,1-5H3
InChIKeyIKIVHQNXUHOWQS-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine?
The IUPAC name of N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine (CID 138545674) is N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine.
What is the SMILES notation for N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine?
The canonical SMILES for N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine is CCC(CC)CNC(C)CCC(C)(C)OCCc1ccc(F)cc1.
What is the InChIKey of N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine?
The InChIKey is IKIVHQNXUHOWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FNO/c1-6-18(7-2)16-23-17(3)12-14-21(4,5)24-15-13-19-8-10-20(22)11-9-19/h8-11,17-18,23H,6-7,12-16H2,1-5H3.
What are the key properties of N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine?
N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine has a molecular weight of 337.52 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-5-[2-(4-fluorophenyl)ethoxy]-5-methylhexan-2-amine is sourced from PubChem (CID 138545674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).