4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol

C18H23NO3 — CID 70462662

IUPAC4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol
SMILESCN(CCCc1ccc(O)cc1)C[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C18H23NO3/c1-19(12-2-3-14-4-8-16(20)9-5-14)13-18(22)15-6-10-17(21)11-7-15/h4-11,18,20-22H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyXOPVYNCDASIJHL-SFHVURJKSA-N
MW301.39 g/mol
LogP2.70
Rot. Bonds7

About 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol

4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol (PubChem CID 70462662) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol.

Molecular Properties

Compound Name4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol
PubChem CID70462662
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol
SMILESCN(CCCc1ccc(O)cc1)C[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C18H23NO3/c1-19(12-2-3-14-4-8-16(20)9-5-14)13-18(22)15-6-10-17(21)11-7-15/h4-11,18,20-22H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyXOPVYNCDASIJHL-SFHVURJKSA-N
XLogP2.70
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-[methyl-[3-(4-phenylmethoxyphenyl)propyl]amino]-1-phenylethanol
CID 70593836
4-[4-[benzyl(methyl)amino]butyl]phenol
CID 82188000
2-[methyl(2-propan-2-yloxyethyl)amino]-1-(4-propylphenyl)ethanol
CID 81061903
2-[2-hydroxyethyl(methyl)amino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 82217026
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
1-(4-chlorophenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]ethanol
CID 111463163
2-[butyl(methyl)amino]-1-(4-methoxyphenyl)ethanol
CID 54944684
1-(4-tert-butylphenyl)-2-[methyl(pentyl)amino]ethanol
CID 63472288
2-[3-(dimethylamino)propyl-methylamino]-1-(4-methoxyphenyl)ethanol
CID 63698745
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-methylphenyl)ethanol
CID 63701341
1-(4-chlorophenyl)-2-[3-methoxypropyl(methyl)amino]ethanol
CID 110908142
2-[3-(dimethylamino)propyl-methylamino]-1-(4-propan-2-yloxyphenyl)ethanol
CID 63699784

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol?
The IUPAC name of 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol (CID 70462662) is 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol.
What is the SMILES notation for 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol?
The canonical SMILES for 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol is CN(CCCc1ccc(O)cc1)C[C@H](O)c1ccc(O)cc1.
What is the InChIKey of 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol?
The InChIKey is XOPVYNCDASIJHL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23NO3/c1-19(12-2-3-14-4-8-16(20)9-5-14)13-18(22)15-6-10-17(21)11-7-15/h4-11,18,20-22H,2-3,12-13H2,1H3/t18-/m0/s1.
What are the key properties of 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol?
4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol has a molecular weight of 301.39 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol is sourced from PubChem (CID 70462662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).