(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol

C18H19Cl2NO3 — CID 46892294

IUPAC(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol
SMILESN[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccc(OC2CCOC2)cc1
InChIInChI=1S/C18H19Cl2NO3/c19-15-6-3-12(9-16(15)20)17(21)18(22)11-1-4-13(5-2-11)24-14-7-8-23-10-14/h1-6,9,14,17-18,22H,7-8,10,21H2/t14?,17-,18+/m1/s1
InChIKeyCAZHCGQQPGUKTJ-QIWLAUOQSA-N
MW368.26 g/mol
LogP3.89
Rot. Bonds5

About (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol

(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol (PubChem CID 46892294) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol
PubChem CID46892294
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Name(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol
SMILESN[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccc(OC2CCOC2)cc1
InChIInChI=1S/C18H19Cl2NO3/c19-15-6-3-12(9-16(15)20)17(21)18(22)11-1-4-13(5-2-11)24-14-7-8-23-10-14/h1-6,9,14,17-18,22H,7-8,10,21H2/t14?,17-,18+/m1/s1
InChIKeyCAZHCGQQPGUKTJ-QIWLAUOQSA-N
XLogP3.89
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol?
The IUPAC name of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol (CID 46892294) is (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol.
What is the SMILES notation for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol?
The canonical SMILES for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol is N[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccc(OC2CCOC2)cc1.
What is the InChIKey of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol?
The InChIKey is CAZHCGQQPGUKTJ-QIWLAUOQSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c19-15-6-3-12(9-16(15)20)17(21)18(22)11-1-4-13(5-2-11)24-14-7-8-23-10-14/h1-6,9,14,17-18,22H,7-8,10,21H2/t14?,17-,18+/m1/s1.
What are the key properties of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol?
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol has a molecular weight of 368.26 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol is sourced from PubChem (CID 46892294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).