1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine

C13H18FNO — CID 114471761

IUPAC1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1ccc(C(C)N)cc1F
InChIInChI=1S/C13H18FNO/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8,10H,1,6-7,15H2,2-3H3
InChIKeyGAGXXAWKGVLPOX-UHFFFAOYSA-N
MW223.29 g/mol
LogP3.19
Rot. Bonds5

About 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine

1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine (PubChem CID 114471761) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
PubChem CID114471761
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1ccc(C(C)N)cc1F
InChIInChI=1S/C13H18FNO/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8,10H,1,6-7,15H2,2-3H3
InChIKeyGAGXXAWKGVLPOX-UHFFFAOYSA-N
XLogP3.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 104929522
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol
CID 114472844
(1R)-1-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 82956090
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]hexan-1-ol
CID 107702850
[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]methanamine
CID 107686387
(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
CID 104863322
1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
CID 114209334
(1R)-1-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104561031
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550
(1R)-1-[3-fluoro-4-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 29006438
1-[5-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471489
1-[4-[(1S)-1-aminoethyl]-2-fluorophenoxy]-N,N,2-trimethylpropan-2-amine
CID 79680037

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine (CID 114471761) is 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine is C=C(C)CCOc1ccc(C(C)N)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?
The InChIKey is GAGXXAWKGVLPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8,10H,1,6-7,15H2,2-3H3.
What are the key properties of 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine has a molecular weight of 223.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine is sourced from PubChem (CID 114471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).