2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline

C18H31FN2 — CID 79480861

IUPAC2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(CC)c1ccc(F)cc1CNC(C)(C)C
InChIInChI=1S/C18H31FN2/c1-7-14(3)13-21(8-2)17-10-9-16(19)11-15(17)12-20-18(4,5)6/h9-11,14,20H,7-8,12-13H2,1-6H3
InChIKeyFRONNJZNJYBOGY-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.59
Rot. Bonds7

About 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline

2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline (PubChem CID 79480861) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline
PubChem CID79480861
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(CC)c1ccc(F)cc1CNC(C)(C)C
InChIInChI=1S/C18H31FN2/c1-7-14(3)13-21(8-2)17-10-9-16(19)11-15(17)12-20-18(4,5)6/h9-11,14,20H,7-8,12-13H2,1-6H3
InChIKeyFRONNJZNJYBOGY-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline (CID 79480861) is 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline is CCC(C)CN(CC)c1ccc(F)cc1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline?
The InChIKey is FRONNJZNJYBOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-7-14(3)13-21(8-2)17-10-9-16(19)11-15(17)12-20-18(4,5)6/h9-11,14,20H,7-8,12-13H2,1-6H3.
What are the key properties of 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline?
2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline has a molecular weight of 294.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline is sourced from PubChem (CID 79480861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).