2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol

C20H23Cl2NO3 — CID 75228946

IUPAC2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol
SMILESNC(c1ccc(Cl)c(Cl)c1)C(O)c1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C20H23Cl2NO3/c21-17-6-3-15(11-18(17)22)19(23)20(24)14-1-4-16(5-2-14)26-12-13-7-9-25-10-8-13/h1-6,11,13,19-20,24H,7-10,12,23H2
InChIKeySQKHNLFQBZINAO-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.53
Rot. Bonds6

About 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol

2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol (PubChem CID 75228946) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol
PubChem CID75228946
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC Name2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol
SMILESNC(c1ccc(Cl)c(Cl)c1)C(O)c1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C20H23Cl2NO3/c21-17-6-3-15(11-18(17)22)19(23)20(24)14-1-4-16(5-2-14)26-12-13-7-9-25-10-8-13/h1-6,11,13,19-20,24H,7-10,12,23H2
InChIKeySQKHNLFQBZINAO-UHFFFAOYSA-N
XLogP4.53
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(cyclopropylmethoxy)phenyl]-2-(3,4-dichlorophenyl)ethanol
CID 75229002
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol
CID 46892293
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol
CID 46892294
(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-(oxan-4-yloxy)-2-pyridinyl]ethanol
CID 59446314
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride
CID 46893563
2-chloro-4-(oxan-4-ylmethoxy)aniline
CID 62384730
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol
CID 59446365
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 46892159
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-(4-trimethylsilylphenyl)ethanol
CID 46892022
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride
CID 162309530
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol?
The IUPAC name of 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol (CID 75228946) is 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol.
What is the SMILES notation for 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol?
The canonical SMILES for 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol is NC(c1ccc(Cl)c(Cl)c1)C(O)c1ccc(OCC2CCOCC2)cc1.
What is the InChIKey of 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol?
The InChIKey is SQKHNLFQBZINAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c21-17-6-3-15(11-18(17)22)19(23)20(24)14-1-4-16(5-2-14)26-12-13-7-9-25-10-8-13/h1-6,11,13,19-20,24H,7-10,12,23H2.
What are the key properties of 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol?
2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol has a molecular weight of 396.31 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol is sourced from PubChem (CID 75228946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).