(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol

C13H20FNO2 — CID 171161424

IUPAC(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](O)CC(C)C)c(F)c1
InChIInChI=1S/C13H20FNO2/c1-8(2)6-12(16)13(15)10-5-4-9(17-3)7-11(10)14/h4-5,7-8,12-13,16H,6,15H2,1-3H3/t12-,13+/m1/s1
InChIKeyACENNSIJXGEXJL-OLZOCXBDSA-N
MW241.31 g/mol
LogP2.24
Rot. Bonds5

About (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol

(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 171161424) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID171161424
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](O)CC(C)C)c(F)c1
InChIInChI=1S/C13H20FNO2/c1-8(2)6-12(16)13(15)10-5-4-9(17-3)7-11(10)14/h4-5,7-8,12-13,16H,6,15H2,1-3H3/t12-,13+/m1/s1
InChIKeyACENNSIJXGEXJL-OLZOCXBDSA-N
XLogP2.24
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171219623
(1R)-2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 130665860
4-(2-fluoro-4-methoxyphenyl)pentan-2-amine
CID 83909628
1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene
CID 61083473
(1R,2S)-2-amino-1-cyclopropyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171161417
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
1-(2-fluoro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817736
1-(2-fluoro-4-methoxyphenyl)-2-methoxybutan-1-amine
CID 103395841
(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219626
(1S,2R)-2-amino-1-cyclobutyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171159980

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol (CID 171161424) is (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc([C@H](N)[C@H](O)CC(C)C)c(F)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is ACENNSIJXGEXJL-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-8(2)6-12(16)13(15)10-5-4-9(17-3)7-11(10)14/h4-5,7-8,12-13,16H,6,15H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol?
(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 241.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 171161424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).