1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine

C15H24FNO — CID 114209334

IUPAC1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(OCCCC(C)(C)C)c(F)c1
InChIInChI=1S/C15H24FNO/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10-11H,5,8-9,17H2,1-4H3
InChIKeyNCADJDVZVFEZJN-UHFFFAOYSA-N
MW253.36 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine

1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine (PubChem CID 114209334) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
PubChem CID114209334
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC Name1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(OCCCC(C)(C)C)c(F)c1
InChIInChI=1S/C15H24FNO/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10-11H,5,8-9,17H2,1-4H3
InChIKeyNCADJDVZVFEZJN-UHFFFAOYSA-N
XLogP4.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 54.05
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

(1R)-1-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 82956090
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]hexan-1-ol
CID 107702850
(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
CID 104863322
4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene
CID 142457826
1-[4-[(1S)-1-aminoethyl]-2-fluorophenoxy]-N,N,2-trimethylpropan-2-amine
CID 79680037
(1R)-1-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104561031
(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 104929522
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471761
(1R)-1-[3-fluoro-4-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 29006438
(1R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanamine
CID 29003344
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine?
The IUPAC name of 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine (CID 114209334) is 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine?
The canonical SMILES for 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine is CC(N)c1ccc(OCCCC(C)(C)C)c(F)c1.
What is the InChIKey of 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine?
The InChIKey is NCADJDVZVFEZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10-11H,5,8-9,17H2,1-4H3.
What are the key properties of 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine?
1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine has a molecular weight of 253.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 114209334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).