3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid

C28H45NO4 — CID 161129604

IUPAC3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESC.CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1.CC[C@](O)(c1cccc(O)c1)[C@H](C)CN(C)C
InChIInChI=1S/C14H23NO2.C13H18O2.CH4/c1-5-14(17,11(2)10-15(3)4)12-7-6-8-13(16)9-12;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h6-9,11,16-17H,5,10H2,1-4H3;4-7,9-10H,8H2,1-3H3,(H,14,15);1H4/t11-,14-;10-;/m11./s1
InChIKeyULZWUPWFJREDPE-RRQNDURVSA-N
MW459.67 g/mol
LogP5.90
Rot. Bonds9

About 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid

3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 161129604) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID161129604
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Name3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESC.CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1.CC[C@](O)(c1cccc(O)c1)[C@H](C)CN(C)C
InChIInChI=1S/C14H23NO2.C13H18O2.CH4/c1-5-14(17,11(2)10-15(3)4)12-7-6-8-13(16)9-12;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h6-9,11,16-17H,5,10H2,1-4H3;4-7,9-10H,8H2,1-3H3,(H,14,15);1H4/t11-,14-;10-;/m11./s1
InChIKeyULZWUPWFJREDPE-RRQNDURVSA-N
XLogP5.90
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
CID 139941602
2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 86624368
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
(2R,3R)-1-(dimethylamino)-3-(3-fluorophenyl)-2-methylpentan-3-ol
CID 59958915
CID 169425922
CID 169425922
1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
CID 70389408
4-[1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol
CID 90893051
1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol
CID 142838917
bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride
CID 160727229
(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)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 161129604) is 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid is C.CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1.CC[C@](O)(c1cccc(O)c1)[C@H](C)CN(C)C.
What is the InChIKey of 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is ULZWUPWFJREDPE-RRQNDURVSA-N. The full InChI is InChI=1S/C14H23NO2.C13H18O2.CH4/c1-5-14(17,11(2)10-15(3)4)12-7-6-8-13(16)9-12;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h6-9,11,16-17H,5,10H2,1-4H3;4-7,9-10H,8H2,1-3H3,(H,14,15);1H4/t11-,14-;10-;/m11./s1.
What are the key properties of 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid?
3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 459.67 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 161129604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).