(1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine

C13H20FNO2 — CID 114058877

IUPAC(1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine
SMILESCC(C)OCCOc1c(F)cccc1[C@H](C)N
InChIInChI=1S/C13H20FNO2/c1-9(2)16-7-8-17-13-11(10(3)15)5-4-6-12(13)14/h4-6,9-10H,7-8,15H2,1-3H3/t10-/m0/s1
InChIKeyICZDQQOCADRZGA-JTQLQIEISA-N
MW241.31 g/mol
LogP2.65
Rot. Bonds6

About (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine

(1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine (PubChem CID 114058877) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine
PubChem CID114058877
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name(1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine
SMILESCC(C)OCCOc1c(F)cccc1[C@H](C)N
InChIInChI=1S/C13H20FNO2/c1-9(2)16-7-8-17-13-11(10(3)15)5-4-6-12(13)14/h4-6,9-10H,7-8,15H2,1-3H3/t10-/m0/s1
InChIKeyICZDQQOCADRZGA-JTQLQIEISA-N
XLogP2.65
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[1-(2-propan-2-yloxyethoxy)naphthalen-2-yl]ethanamine
CID 63368514
1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]-N-methylmethanamine
CID 112608765
2-(2-fluorophenyl)-2-(2-propan-2-yloxyethoxy)ethanamine
CID 55018888
1,2,3,4,5-pentafluoro-6-(2-propan-2-yloxyethoxy)benzene
CID 89251421
2-fluoro-6-(2-propan-2-yloxyethoxy)pyridine
CID 61229543
1-naphthalen-1-yl-2-(2-propan-2-yloxyethoxy)ethanamine
CID 43184047
1-[3-fluoro-2-(4-methylcyclohexyl)oxyphenyl]ethanamine
CID 114058879
(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201759
(1S)-1-(2-fluorophenyl)ethanamine;hydrochloride
CID 45072320
1-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 61483304
1-[4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 43189064
4-(2,6-difluorophenoxy)butan-2-ol
CID 81269023

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine (CID 114058877) is (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine is CC(C)OCCOc1c(F)cccc1[C@H](C)N.
What is the InChIKey of (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine?
The InChIKey is ICZDQQOCADRZGA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20FNO2/c1-9(2)16-7-8-17-13-11(10(3)15)5-4-6-12(13)14/h4-6,9-10H,7-8,15H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine?
(1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine has a molecular weight of 241.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanamine is sourced from PubChem (CID 114058877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).