(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol

C18H22FNO4 — CID 94816511

IUPAC(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
SMILESCOc1ccc(CNC[C@@H](O)c2cccc(F)c2)c(OC)c1OC
InChIInChI=1S/C18H22FNO4/c1-22-16-8-7-13(17(23-2)18(16)24-3)10-20-11-15(21)12-5-4-6-14(19)9-12/h4-9,15,20-21H,10-11H2,1-3H3/t15-/m1/s1
InChIKeyGXFYSSQNQDVABL-OAHLLOKOSA-N
MW335.38 g/mol
LogP2.67
Rot. Bonds8

About (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol

(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol (PubChem CID 94816511) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
PubChem CID94816511
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
SMILESCOc1ccc(CNC[C@@H](O)c2cccc(F)c2)c(OC)c1OC
InChIInChI=1S/C18H22FNO4/c1-22-16-8-7-13(17(23-2)18(16)24-3)10-20-11-15(21)12-5-4-6-14(19)9-12/h4-9,15,20-21H,10-11H2,1-3H3/t15-/m1/s1
InChIKeyGXFYSSQNQDVABL-OAHLLOKOSA-N
XLogP2.67
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 60896885
(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 29187906
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
1-(3-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 60904161
1-(3-bromophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 23647926
2-[(2,4-dimethoxyphenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 73211515
4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol
CID 10687095
1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666572
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine
CID 60957867
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 66536557
2-(5-chloro-2-methoxyphenyl)-1-(3-fluorophenyl)ethanol
CID 62607764
1-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylamino]ethanol
CID 10851837

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol?
The IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol (CID 94816511) is (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol is COc1ccc(CNC[C@@H](O)c2cccc(F)c2)c(OC)c1OC.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol?
The InChIKey is GXFYSSQNQDVABL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-22-16-8-7-13(17(23-2)18(16)24-3)10-20-11-15(21)12-5-4-6-14(19)9-12/h4-9,15,20-21H,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol?
(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol has a molecular weight of 335.38 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol is sourced from PubChem (CID 94816511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).