(1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine

C16H19FN2O — CID 29006428

IUPAC(1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
SMILESC[C@H](N)c1c(F)cccc1OCCCc1ccncc1
InChIInChI=1S/C16H19FN2O/c1-12(18)16-14(17)5-2-6-15(16)20-11-3-4-13-7-9-19-10-8-13/h2,5-10,12H,3-4,11,18H2,1H3/t12-/m0/s1
InChIKeyAXHJSUQEGNEWHE-LBPRGKRZSA-N
MW274.34 g/mol
LogP3.25
Rot. Bonds6

About (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine

(1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine (PubChem CID 29006428) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
PubChem CID29006428
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name(1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
SMILESC[C@H](N)c1c(F)cccc1OCCCc1ccncc1
InChIInChI=1S/C16H19FN2O/c1-12(18)16-14(17)5-2-6-15(16)20-11-3-4-13-7-9-19-10-8-13/h2,5-10,12H,3-4,11,18H2,1H3/t12-/m0/s1
InChIKeyAXHJSUQEGNEWHE-LBPRGKRZSA-N
XLogP3.25
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.25
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-[2-fluoro-6-(3-phenylpropoxy)phenyl]ethanamine
CID 78938385
(1R)-1-[5-fluoro-2-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 29006434
(1R)-1-[3-fluoro-4-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 29006438
(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82788790
(1S)-1-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]ethanamine
CID 78938210
1-[2-fluoro-6-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 63935120
(1S)-1-[2-[(4-bromophenyl)methoxy]-6-fluorophenyl]ethanamine
CID 82823809
1-[2-fluoro-6-[(2-methylpropan-2-yl)oxy]phenyl]ethanamine
CID 43128559
1-[2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 54930799
(1S)-1-[2-fluoro-6-(2-methylpentoxy)phenyl]ethanamine
CID 103284039
1-[2-[(3-bromophenyl)methoxy]-6-fluorophenyl]ethanamine
CID 82823693
1-[2-fluoro-6-[(3-methoxyphenyl)methoxy]phenyl]ethanamine
CID 43188969

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine (CID 29006428) is (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine is C[C@H](N)c1c(F)cccc1OCCCc1ccncc1.
What is the InChIKey of (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine?
The InChIKey is AXHJSUQEGNEWHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-12(18)16-14(17)5-2-6-15(16)20-11-3-4-13-7-9-19-10-8-13/h2,5-10,12H,3-4,11,18H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine?
(1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine has a molecular weight of 274.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 29006428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).