(1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol

C16H18FNO2 — CID 72725320

IUPAC(1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol
SMILESCOc1cc(F)ccc1[C@H](O)CNCc1ccccc1
InChIInChI=1S/C16H18FNO2/c1-20-16-9-13(17)7-8-14(16)15(19)11-18-10-12-5-3-2-4-6-12/h2-9,15,18-19H,10-11H2,1H3/t15-/m1/s1
InChIKeyZYSRSVYUEMTQNI-OAHLLOKOSA-N
MW275.32 g/mol
LogP2.66
Rot. Bonds6

About (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol

(1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol (PubChem CID 72725320) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol
PubChem CID72725320
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name(1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol
SMILESCOc1cc(F)ccc1[C@H](O)CNCc1ccccc1
InChIInChI=1S/C16H18FNO2/c1-20-16-9-13(17)7-8-14(16)15(19)11-18-10-12-5-3-2-4-6-12/h2-9,15,18-19H,10-11H2,1H3/t15-/m1/s1
InChIKeyZYSRSVYUEMTQNI-OAHLLOKOSA-N
XLogP2.66
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60896859
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
(1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 95294761
(1R)-2-[(4-fluorophenyl)methylamino]-1-phenylethanol
CID 6926807
1-(3-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 60896885
1-(2-methoxyphenyl)-2-(methylamino)ethanol
CID 14888491
2-[(2-methoxyphenyl)methylamino]-1-(2-methylphenyl)ethanol
CID 111118595
3-(benzylamino)-1-(4-fluoro-2-iodophenyl)propan-1-ol
CID 11740772
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721212
1-(2,5-dimethoxyphenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]ethanol
CID 78871605
N-benzyl-1-phenylmethanamine;1-methoxy-2-[1-(2-methoxyphenyl)propyl]benzene
CID 70442931
(1R)-2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94190174

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol?
The IUPAC name of (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol (CID 72725320) is (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol is COc1cc(F)ccc1[C@H](O)CNCc1ccccc1.
What is the InChIKey of (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol?
The InChIKey is ZYSRSVYUEMTQNI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-20-16-9-13(17)7-8-14(16)15(19)11-18-10-12-5-3-2-4-6-12/h2-9,15,18-19H,10-11H2,1H3/t15-/m1/s1.
What are the key properties of (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol?
(1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol has a molecular weight of 275.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol is sourced from PubChem (CID 72725320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).