(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride

C17H22ClNO2 — CID 171263705

IUPAC(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C17H21NO2.ClH/c1-12(2)17(19)16(18)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;/h3-12,16-17,19H,18H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyXDYXNPHENKACLR-PPPUBMIESA-N
MW307.82 g/mol
LogP3.92
Rot. Bonds5

About (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride

(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride (PubChem CID 171263705) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride
PubChem CID171263705
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C17H21NO2.ClH/c1-12(2)17(19)16(18)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;/h3-12,16-17,19H,18H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyXDYXNPHENKACLR-PPPUBMIESA-N
XLogP3.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
(1R,2S)-1-amino-3-methyl-1-(4-trimethylsilyloxyphenyl)butan-2-ol;hydrochloride
CID 171263209
(1R,2R)-1-fluoro-1-(4-phenoxyphenyl)propan-2-ol
CID 122372141
(1R,2S)-2-amino-1-cyclopentyl-2-(4-phenoxyphenyl)ethanol;hydrochloride
CID 171269374
(1S,2R)-2-amino-1-cyclopentyl-2-(4-phenoxyphenyl)ethanol;hydrochloride
CID 171263701
(1R,2S)-1-amino-1-(4-phenoxyphenyl)-3-phenylpropan-2-ol
CID 171263718
(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
CID 171160973
2-amino-5-(4-phenoxyphenyl)hexan-3-ol
CID 83939023
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
1-(1-hydroxyethylsulfanyl)ethanol;phenoxybenzene
CID 21117107
(1S,2R)-1-amino-1-(3-phenoxyphenyl)propan-2-ol
CID 171266953
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride (CID 171263705) is (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride is CC(C)[C@H](O)[C@H](N)c1ccc(Oc2ccccc2)cc1.Cl.
What is the InChIKey of (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride?
The InChIKey is XDYXNPHENKACLR-PPPUBMIESA-N. The full InChI is InChI=1S/C17H21NO2.ClH/c1-12(2)17(19)16(18)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;/h3-12,16-17,19H,18H2,1-2H3;1H/t16-,17+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride?
(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride has a molecular weight of 307.82 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride is sourced from PubChem (CID 171263705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).