1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol

C15H24FNO2 — CID 54994585

IUPAC1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
SMILESCCC(CC)N(CCO)c1ccc(C(C)O)cc1F
InChIInChI=1S/C15H24FNO2/c1-4-13(5-2)17(8-9-18)15-7-6-12(11(3)19)10-14(15)16/h6-7,10-11,13,18-19H,4-5,8-9H2,1-3H3
InChIKeyXKDDOJMZNDSUSS-UHFFFAOYSA-N
MW269.36 g/mol
LogP2.87
Rot. Bonds7

About 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol

1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol (PubChem CID 54994585) has the molecular formula C15H24FNO2 and a molecular weight of 269.36 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
PubChem CID54994585
Molecular FormulaC15H24FNO2
Molecular Weight269.36 g/mol
Exact Mass269.18
IUPAC Name1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
SMILESCCC(CC)N(CCO)c1ccc(C(C)O)cc1F
InChIInChI=1S/C15H24FNO2/c1-4-13(5-2)17(8-9-18)15-7-6-12(11(3)19)10-14(15)16/h6-7,10-11,13,18-19H,4-5,8-9H2,1-3H3
InChIKeyXKDDOJMZNDSUSS-UHFFFAOYSA-N
XLogP2.87
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-fluoro-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 78940650
1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 62908529
(1R)-1-[3-fluoro-4-[methyl(pentan-3-yl)amino]phenyl]ethanol
CID 63370901
1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43506190
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 61445859
(1R)-1-[4-[butan-2-yl(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940624
(1R)-1-[3-fluoro-4-[methyl(propyl)amino]phenyl]ethanol
CID 63370676
5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol
CID 107200857
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940583
(1S)-1-[3-fluoro-4-[methyl(pentyl)amino]phenyl]ethanol
CID 78939586
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
(1S)-1-[3-fluoro-4-[methyl(3-methylbutyl)amino]phenyl]ethanol
CID 55184298

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol (CID 54994585) is 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol is CCC(CC)N(CCO)c1ccc(C(C)O)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol?
The InChIKey is XKDDOJMZNDSUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO2/c1-4-13(5-2)17(8-9-18)15-7-6-12(11(3)19)10-14(15)16/h6-7,10-11,13,18-19H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol?
1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol has a molecular weight of 269.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol is sourced from PubChem (CID 54994585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).