3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride

C13H22ClNO2 — CID 70159443

IUPAC3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride
SMILESC[C@H](CN(C)C)[C@@](C)(O)c1cccc(O)c1.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-10(9-14(3)4)13(2,16)11-6-5-7-12(15)8-11;/h5-8,10,15-16H,9H2,1-4H3;1H/t10-,13-;/m1./s1
InChIKeyCETCWRPYGCKMDC-HTMVYDOJSA-N
MW259.78 g/mol
LogP2.22
Rot. Bonds4

About 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride

3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride (PubChem CID 70159443) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride
PubChem CID70159443
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride
SMILESC[C@H](CN(C)C)[C@@](C)(O)c1cccc(O)c1.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-10(9-14(3)4)13(2,16)11-6-5-7-12(15)8-11;/h5-8,10,15-16H,9H2,1-4H3;1H/t10-,13-;/m1./s1
InChIKeyCETCWRPYGCKMDC-HTMVYDOJSA-N
XLogP2.22
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-4-(dimethylamino)-3-methyl-2-phenylbutan-2-ol
CID 14962367
2-[4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol
CID 142658969
3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid
CID 62398430
3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
CID 139941602
3-[(2S)-1-(dimethylamino)-2-methylpentan-2-yl]phenol
CID 144847986
2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid
CID 62399034
3-[1-(dimethylamino)propan-2-yl]phenol
CID 3029890
3-[1,1-bis(3-hydroxyphenyl)ethyl]phenol
CID 20564680
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
CID 688064
3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 161129604
(2R,3R)-1-(dimethylamino)-2-methyl-3-(3-methylsulfanylphenyl)pentan-3-ol;hydrochloride
CID 162309732
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride?
The IUPAC name of 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride (CID 70159443) is 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride?
The canonical SMILES for 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride is C[C@H](CN(C)C)[C@@](C)(O)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride?
The InChIKey is CETCWRPYGCKMDC-HTMVYDOJSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-10(9-14(3)4)13(2,16)11-6-5-7-12(15)8-11;/h5-8,10,15-16H,9H2,1-4H3;1H/t10-,13-;/m1./s1.
What are the key properties of 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride?
3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride is sourced from PubChem (CID 70159443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).