2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol

C16H24FNO3 — CID 124619964

IUPAC2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol
SMILESCCO[C@@H]1C[C@](O)(CNCc2cc(F)ccc2O)C1(C)C
InChIInChI=1S/C16H24FNO3/c1-4-21-14-8-16(20,15(14,2)3)10-18-9-11-7-12(17)5-6-13(11)19/h5-7,14,18-20H,4,8-10H2,1-3H3/t14-,16+/m1/s1
InChIKeyLMKCZIOMDZTAGA-ZBFHGGJFSA-N
MW297.37 g/mol
LogP2.19
Rot. Bonds6

About 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol

2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol (PubChem CID 124619964) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol
PubChem CID124619964
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol
SMILESCCO[C@@H]1C[C@](O)(CNCc2cc(F)ccc2O)C1(C)C
InChIInChI=1S/C16H24FNO3/c1-4-21-14-8-16(20,15(14,2)3)10-18-9-11-7-12(17)5-6-13(11)19/h5-7,14,18-20H,4,8-10H2,1-3H3/t14-,16+/m1/s1
InChIKeyLMKCZIOMDZTAGA-ZBFHGGJFSA-N
XLogP2.19
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2,2-dimethyl-1-[(thiophen-2-ylmethylamino)methyl]cyclobutan-1-ol
CID 91652073
2-[[(1-ethylcyclopentyl)methylamino]methyl]-4-fluorophenol
CID 103949020
4-fluoro-2-[[(2-methylcyclopropyl)methylamino]methyl]phenol
CID 103948125
2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol
CID 107694482
cis-(1R,3S)-3-ethoxy-1-[(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-2,2-dimethylcyclobutan-1-ol
CID 99826775
2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-4-fluorophenol
CID 107694443
N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-methylpropanamide
CID 91662550
4-fluoro-2-[(oxan-4-ylmethylamino)methyl]phenol
CID 103948383
4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
CID 103948804
4-fluoro-2-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 103948660
N-[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]pyridine-4-carboxamide
CID 99834377
2-[(3-aminopropylamino)methyl]-4-fluorophenol
CID 102672647

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol (CID 124619964) is 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol is CCO[C@@H]1C[C@](O)(CNCc2cc(F)ccc2O)C1(C)C.
What is the InChIKey of 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol?
The InChIKey is LMKCZIOMDZTAGA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-4-21-14-8-16(20,15(14,2)3)10-18-9-11-7-12(17)5-6-13(11)19/h5-7,14,18-20H,4,8-10H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol?
2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol has a molecular weight of 297.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,3R)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methylamino]methyl]-4-fluorophenol is sourced from PubChem (CID 124619964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).