4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline

C16H27FN2 — CID 55188895

IUPAC4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline
SMILESCCCCCN(c1ccc([C@H](C)N)cc1F)C(C)C
InChIInChI=1S/C16H27FN2/c1-5-6-7-10-19(12(2)3)16-9-8-14(13(4)18)11-15(16)17/h8-9,11-13H,5-7,10,18H2,1-4H3/t13-/m0/s1
InChIKeyKFINQVCTWZOQSX-ZDUSSCGKSA-N
MW266.40 g/mol
LogP4.25
Rot. Bonds7

About 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline

4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline (PubChem CID 55188895) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline
PubChem CID55188895
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC Name4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline
SMILESCCCCCN(c1ccc([C@H](C)N)cc1F)C(C)C
InChIInChI=1S/C16H27FN2/c1-5-6-7-10-19(12(2)3)16-9-8-14(13(4)18)11-15(16)17/h8-9,11-13H,5-7,10,18H2,1-4H3/t13-/m0/s1
InChIKeyKFINQVCTWZOQSX-ZDUSSCGKSA-N
XLogP4.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminoethyl)-N-ethyl-2-fluoro-N-propan-2-ylaniline
CID 43265907
4-[1-(ethylamino)ethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline
CID 63532999
4-[(1R)-1-aminoethyl]-N-butyl-N-cyclopropyl-2-fluoroaniline
CID 63368751
4-[(1R)-1-aminoethyl]-N-butyl-2-fluoro-N-phenylaniline
CID 64585981
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-methylaniline
CID 63368247
4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 78935421
4-[(1R)-1-aminoethyl]-2-chloro-N-propan-2-yl-N-propylaniline
CID 55190463
4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895
(1S)-1-[3-fluoro-4-[methyl(pentyl)amino]phenyl]ethanol
CID 78939586
3-[4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoroanilino]propan-1-ol
CID 104861804
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493
2-[4-[(1S)-1-aminoethyl]-2-fluoro-N-methylanilino]ethanol
CID 78934460

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline (CID 55188895) is 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline is CCCCCN(c1ccc([C@H](C)N)cc1F)C(C)C.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline?
The InChIKey is KFINQVCTWZOQSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27FN2/c1-5-6-7-10-19(12(2)3)16-9-8-14(13(4)18)11-15(16)17/h8-9,11-13H,5-7,10,18H2,1-4H3/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline?
4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline has a molecular weight of 266.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-fluoro-N-pentyl-N-propan-2-ylaniline is sourced from PubChem (CID 55188895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).