(1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol

C22H21Cl2NO2 — CID 51993453

IUPAC(1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
SMILESO[C@H](CNCc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)c1ccccc1
InChIInChI=1S/C22H21Cl2NO2/c23-20-10-9-17(12-21(20)24)15-27-19-8-4-5-16(11-19)13-25-14-22(26)18-6-2-1-3-7-18/h1-12,22,25-26H,13-15H2/t22-/m1/s1
InChIKeyJALKFOPNXGBAKE-JOCHJYFZSA-N
MW402.32 g/mol
LogP5.40
Rot. Bonds8

About (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol

(1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol (PubChem CID 51993453) has the molecular formula C22H21Cl2NO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
PubChem CID51993453
Molecular FormulaC22H21Cl2NO2
Molecular Weight402.32 g/mol
Exact Mass401.09
IUPAC Name(1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
SMILESO[C@H](CNCc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)c1ccccc1
InChIInChI=1S/C22H21Cl2NO2/c23-20-10-9-17(12-21(20)24)15-27-19-8-4-5-16(11-19)13-25-14-22(26)18-6-2-1-3-7-18/h1-12,22,25-26H,13-15H2/t22-/m1/s1
InChIKeyJALKFOPNXGBAKE-JOCHJYFZSA-N
XLogP5.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol with MolForge

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Related Compounds

1-phenyl-2-[(3-phenylmethoxyphenyl)methylamino]ethanol
CID 4720510
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838
(2S)-1-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997084
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol;hydrochloride
CID 2978837
2-[[3-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17055126
(1R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 27004665
(1S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51993379
(1S)-1-(4-fluorophenyl)-2-[(3-phenylmethoxyphenyl)methylamino]ethanol
CID 124700879
(1R)-1-phenyl-2-[(3-propoxyphenyl)methylamino]ethanol
CID 29222092
(1R)-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51989026
2-(benzylamino)-1-(3,4-dichlorophenyl)ethanol
CID 70463218
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol?
The IUPAC name of (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol (CID 51993453) is (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol is O[C@H](CNCc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)c1ccccc1.
What is the InChIKey of (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol?
The InChIKey is JALKFOPNXGBAKE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21Cl2NO2/c23-20-10-9-17(12-21(20)24)15-27-19-8-4-5-16(11-19)13-25-14-22(26)18-6-2-1-3-7-18/h1-12,22,25-26H,13-15H2/t22-/m1/s1.
What are the key properties of (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol?
(1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol has a molecular weight of 402.32 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol is sourced from PubChem (CID 51993453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).