4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline

C17H29FN2 — CID 63553420

IUPAC4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)CC(C)N(C)c1ccc(F)cc1CNC(C)C
InChIInChI=1S/C17H29FN2/c1-12(2)9-14(5)20(6)17-8-7-16(18)10-15(17)11-19-13(3)4/h7-8,10,12-14,19H,9,11H2,1-6H3
InChIKeyYUIDNELYSJKGCK-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.19
Rot. Bonds7

About 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline

4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline (PubChem CID 63553420) has the molecular formula C17H29FN2 and a molecular weight of 280.43 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline
PubChem CID63553420
Molecular FormulaC17H29FN2
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)CC(C)N(C)c1ccc(F)cc1CNC(C)C
InChIInChI=1S/C17H29FN2/c1-12(2)9-14(5)20(6)17-8-7-16(18)10-15(17)11-19-13(3)4/h7-8,10,12-14,19H,9,11H2,1-6H3
InChIKeyYUIDNELYSJKGCK-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-methyl-N-phenyl-2-[(propan-2-ylamino)methyl]aniline
CID 43313686
4-fluoro-N-pentyl-N-propan-2-yl-2-[(propan-2-ylamino)methyl]aniline
CID 63551569
2-[2-(ethylaminomethyl)-4-fluoro-N-methylanilino]propan-1-ol
CID 113426132
2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
CID 107080047
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-[(propan-2-ylamino)methyl]aniline
CID 61426639
4-fluoro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 43527749
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 115986356
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
2-(ethylaminomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 79488908
(2R)-N-[(2,5-difluorophenyl)methyl]butan-2-amine
CID 93284909
5-fluoro-N-methyl-N-propan-2-yl-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 102920255

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline (CID 63553420) is 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline is CC(C)CC(C)N(C)c1ccc(F)cc1CNC(C)C.
What is the InChIKey of 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline?
The InChIKey is YUIDNELYSJKGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2/c1-12(2)9-14(5)20(6)17-8-7-16(18)10-15(17)11-19-13(3)4/h7-8,10,12-14,19H,9,11H2,1-6H3.
What are the key properties of 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline?
4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline has a molecular weight of 280.43 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 63553420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).