4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline

C17H28F2N2 — CID 63553234

IUPAC4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
SMILESCCCCCN(c1c(F)cc(CNCC)cc1F)C(C)C
InChIInChI=1S/C17H28F2N2/c1-5-7-8-9-21(13(3)4)17-15(18)10-14(11-16(17)19)12-20-6-2/h10-11,13,20H,5-9,12H2,1-4H3
InChIKeyZDZGAAVRUFTBNL-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.48
Rot. Bonds9

About 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline

4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline (PubChem CID 63553234) has the molecular formula C17H28F2N2 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
PubChem CID63553234
Molecular FormulaC17H28F2N2
Molecular Weight298.42 g/mol
Exact Mass298.22
IUPAC Name4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
SMILESCCCCCN(c1c(F)cc(CNCC)cc1F)C(C)C
InChIInChI=1S/C17H28F2N2/c1-5-7-8-9-21(13(3)4)17-15(18)10-14(11-16(17)19)12-20-6-2/h10-11,13,20H,5-9,12H2,1-4H3
InChIKeyZDZGAAVRUFTBNL-UHFFFAOYSA-N
XLogP4.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
CID 55148129
4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
CID 107081894
3-(ethylaminomethyl)-5-fluoro-N-pentyl-N-propan-2-ylaniline
CID 106532666
3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 81294671
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
N-[[4-(ethylaminomethyl)phenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 62462519
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
2-[N-(2,2-difluoroethyl)-4-(ethylaminomethyl)-2,6-difluoroanilino]ethanol
CID 107481434
6-(ethylaminomethyl)-N-pentyl-N-propan-2-ylpyridazin-3-amine
CID 62294532
N-[(3,5-difluoro-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79892242
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline?
The IUPAC name of 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline (CID 63553234) is 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline.
What is the SMILES notation for 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline?
The canonical SMILES for 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline is CCCCCN(c1c(F)cc(CNCC)cc1F)C(C)C.
What is the InChIKey of 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline?
The InChIKey is ZDZGAAVRUFTBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N2/c1-5-7-8-9-21(13(3)4)17-15(18)10-14(11-16(17)19)12-20-6-2/h10-11,13,20H,5-9,12H2,1-4H3.
What are the key properties of 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline?
4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline has a molecular weight of 298.42 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline is sourced from PubChem (CID 63553234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).