(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol

C23H23ClFNO3 — CID 29187906

IUPAC(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
SMILESCOc1cccc(CNC[C@@H](O)c2ccccc2)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClFNO3/c1-28-22-9-5-8-17(13-26-14-21(27)16-6-3-2-4-7-16)23(22)29-15-18-10-11-19(25)12-20(18)24/h2-12,21,26-27H,13-15H2,1H3/t21-/m1/s1
InChIKeyOLQGSKKCLQSNSO-OAQYLSRUSA-N
MW415.89 g/mol
LogP4.89
Rot. Bonds9

About (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol

(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol (PubChem CID 29187906) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
PubChem CID29187906
Molecular FormulaC23H23ClFNO3
Molecular Weight415.89 g/mol
Exact Mass415.14
IUPAC Name(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
SMILESCOc1cccc(CNC[C@@H](O)c2ccccc2)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClFNO3/c1-28-22-9-5-8-17(13-26-14-21(27)16-6-3-2-4-7-16)23(22)29-15-18-10-11-19(25)12-20(18)24/h2-12,21,26-27H,13-15H2,1H3/t21-/m1/s1
InChIKeyOLQGSKKCLQSNSO-OAQYLSRUSA-N
XLogP4.89
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol with MolForge

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Related Compounds

2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 66536557
(1S)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 51988676
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859
2-[(2-chloro-4-fluorophenyl)methylamino]-1-phenylethanol
CID 43393572
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
(2R)-1-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51996946
(1S)-2-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51989098
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716969
(1R)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 27153591
1-(3-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 60896885
2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17056706

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol?
The IUPAC name of (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol (CID 29187906) is (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol is COc1cccc(CNC[C@@H](O)c2ccccc2)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol?
The InChIKey is OLQGSKKCLQSNSO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c1-28-22-9-5-8-17(13-26-14-21(27)16-6-3-2-4-7-16)23(22)29-15-18-10-11-19(25)12-20(18)24/h2-12,21,26-27H,13-15H2,1H3/t21-/m1/s1.
What are the key properties of (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol?
(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol has a molecular weight of 415.89 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol is sourced from PubChem (CID 29187906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).