2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline

C12H19FN2 — CID 28964039

IUPAC2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline
SMILESCC(C)CN[C@@H](C)c1ccc(N)c(F)c1
InChIInChI=1S/C12H19FN2/c1-8(2)7-15-9(3)10-4-5-12(14)11(13)6-10/h4-6,8-9,15H,7,14H2,1-3H3/t9-/m0/s1
InChIKeyIUWBVRTXEAXARB-VIFPVBQESA-N
MW210.30 g/mol
LogP2.71
Rot. Bonds4

About 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline

2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline (PubChem CID 28964039) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline
PubChem CID28964039
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline
SMILESCC(C)CN[C@@H](C)c1ccc(N)c(F)c1
InChIInChI=1S/C12H19FN2/c1-8(2)7-15-9(3)10-4-5-12(14)11(13)6-10/h4-6,8-9,15H,7,14H2,1-3H3/t9-/m0/s1
InChIKeyIUWBVRTXEAXARB-VIFPVBQESA-N
XLogP2.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 13355733
4-[(1S)-1-(cyclopentylamino)ethyl]-2-fluoroaniline
CID 29038584
1-(4-amino-3-fluorophenyl)-2-(ethylamino)ethanol
CID 13355738
(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906460
4-amino-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82843843
(2R)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906795
1-[1-(3-fluoro-4-methylphenyl)ethylamino]-3-methylbutan-2-ol
CID 113261628
(2R)-1-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]butan-2-ol
CID 97051735
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83141596
1-[1-(3,4-difluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 103716969
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
CID 43177678

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline?
The IUPAC name of 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline (CID 28964039) is 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline?
The canonical SMILES for 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline is CC(C)CN[C@@H](C)c1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline?
The InChIKey is IUWBVRTXEAXARB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19FN2/c1-8(2)7-15-9(3)10-4-5-12(14)11(13)6-10/h4-6,8-9,15H,7,14H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline?
2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline has a molecular weight of 210.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline is sourced from PubChem (CID 28964039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).