(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol

C20H26ClNO3 — CID 51987234

IUPAC(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol
SMILESCCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H26ClNO3/c1-4-24-19-11-15(10-17(21)20(19)25-14(2)3)12-22-13-18(23)16-8-6-5-7-9-16/h5-11,14,18,22-23H,4,12-13H2,1-3H3/t18-/m1/s1
InChIKeyPMMNAWYKXUHDRT-GOSISDBHSA-N
MW363.89 g/mol
LogP4.35
Rot. Bonds9

About (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol

(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol (PubChem CID 51987234) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol
PubChem CID51987234
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol
SMILESCCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H26ClNO3/c1-4-24-19-11-15(10-17(21)20(19)25-14(2)3)12-22-13-18(23)16-8-6-5-7-9-16/h5-11,14,18,22-23H,4,12-13H2,1-3H3/t18-/m1/s1
InChIKeyPMMNAWYKXUHDRT-GOSISDBHSA-N
XLogP4.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 7311622
(1R)-2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 51994921
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721212
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 4727895
2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720430
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 17295735
2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17294955
2-[2-chloro-4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-6-methoxyphenoxy]acetamide chloride
CID 21233351
1-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)propan-1-ol
CID 83952654
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol?
The IUPAC name of (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol (CID 51987234) is (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol is CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OC(C)C.
What is the InChIKey of (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol?
The InChIKey is PMMNAWYKXUHDRT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26ClNO3/c1-4-24-19-11-15(10-17(21)20(19)25-14(2)3)12-22-13-18(23)16-8-6-5-7-9-16/h5-11,14,18,22-23H,4,12-13H2,1-3H3/t18-/m1/s1.
What are the key properties of (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol?
(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol has a molecular weight of 363.89 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol is sourced from PubChem (CID 51987234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).