2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol

C19H22Cl3NO3 — CID 59446365

IUPAC2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol
SMILESCC(CO)(CCl)COc1ccc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H22Cl3NO3/c1-19(9-20,10-24)11-26-14-5-2-12(3-6-14)18(25)17(23)13-4-7-15(21)16(22)8-13/h2-8,17-18,24-25H,9-11,23H2,1H3/t17-,18+,19?/m0/s1
InChIKeyWYDGLWRRXQWOOJ-PAMZHZACSA-N
MW418.75 g/mol
LogP4.34
Rot. Bonds8

About 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol

2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol (PubChem CID 59446365) has the molecular formula C19H22Cl3NO3 and a molecular weight of 418.75 g/mol. Its IUPAC name is 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol
PubChem CID59446365
Molecular FormulaC19H22Cl3NO3
Molecular Weight418.75 g/mol
Exact Mass417.07
IUPAC Name2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol
SMILESCC(CO)(CCl)COc1ccc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H22Cl3NO3/c1-19(9-20,10-24)11-26-14-5-2-12(3-6-14)18(25)17(23)13-4-7-15(21)16(22)8-13/h2-8,17-18,24-25H,9-11,23H2,1H3/t17-,18+,19?/m0/s1
InChIKeyWYDGLWRRXQWOOJ-PAMZHZACSA-N
XLogP4.34
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.75
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(cyclopropylmethoxy)phenyl]-2-(3,4-dichlorophenyl)ethanol
CID 75229002
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 46892159
2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol
CID 75228946
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-(4-trimethylsilylphenyl)ethanol
CID 46892022
(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171220910
(3,4-dichlorophenyl)-(4-ethoxyphenyl)methanol
CID 55133392
(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
2-amino-1-[4-(2,2-difluoropropoxy)phenyl]propan-1-ol
CID 84802854
3-amino-2-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 65190367
1-(3,4-dichlorophenyl)-2-methoxybutan-1-amine
CID 116715205
(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol
CID 105133325

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol?
The IUPAC name of 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol (CID 59446365) is 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol?
The canonical SMILES for 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol is CC(CO)(CCl)COc1ccc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol?
The InChIKey is WYDGLWRRXQWOOJ-PAMZHZACSA-N. The full InChI is InChI=1S/C19H22Cl3NO3/c1-19(9-20,10-24)11-26-14-5-2-12(3-6-14)18(25)17(23)13-4-7-15(21)16(22)8-13/h2-8,17-18,24-25H,9-11,23H2,1H3/t17-,18+,19?/m0/s1.
What are the key properties of 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol?
2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol has a molecular weight of 418.75 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol is sourced from PubChem (CID 59446365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).