2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline

C17H27FN2O — CID 104688790

IUPAC2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline
SMILESCCC1CCCCCN1c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C17H27FN2O/c1-4-13-8-6-5-7-9-20(13)16-11-17(21-12(2)3)14(18)10-15(16)19/h10-13H,4-9,19H2,1-3H3
InChIKeyLZBAAYDSVPHTCA-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.35
Rot. Bonds4

About 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline

2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 104688790) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline
PubChem CID104688790
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline
SMILESCCC1CCCCCN1c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C17H27FN2O/c1-4-13-8-6-5-7-9-20(13)16-11-17(21-12(2)3)14(18)10-15(16)19/h10-13H,4-9,19H2,1-3H3
InChIKeyLZBAAYDSVPHTCA-UHFFFAOYSA-N
XLogP4.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
CID 112751845
4-(2-ethylpiperidin-1-yl)-5-fluoro-2-methoxyaniline
CID 107258766
4-(2-ethylpyrrolidin-1-yl)-5-fluoro-2-methoxyaniline
CID 107258876
[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol
CID 116634014
2-[1-(2-amino-5-ethoxy-4-fluorophenyl)piperidin-2-yl]ethanol
CID 63593025
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline
CID 115558909
5-fluoro-2-[3-(methoxymethyl)piperidin-1-yl]-4-propan-2-yloxyaniline
CID 106585784
2-(2-ethylazepan-1-yl)-6-fluoroaniline
CID 104688888
(1R)-1-[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63368240
1-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)-3-methylpiperidin-4-ol
CID 114677679
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)-4-propan-2-yloxyaniline
CID 55216866
2-(2,3-dihydroindol-1-yl)-5-fluoro-4-propan-2-yloxyaniline
CID 63591839

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline (CID 104688790) is 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline is CCC1CCCCCN1c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is LZBAAYDSVPHTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-4-13-8-6-5-7-9-20(13)16-11-17(21-12(2)3)14(18)10-15(16)19/h10-13H,4-9,19H2,1-3H3.
What are the key properties of 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline?
2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 294.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 104688790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).