2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol

C18H23NO3 — CID 71314324

IUPAC2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
SMILES[2H]c1c([2H])c(CC[C@@H](C)NC[C@H](O)c2ccc(O)cc2)c([2H])c([2H])c1O
InChIInChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18+/m1/s1/i4D,5D,8D,9D
InChIKeyYJQZYXCXBBCEAQ-MECIGTDASA-N
MW305.41 g/mol
LogP2.74
Rot. Bonds7

About 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol

2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol (PubChem CID 71314324) has the molecular formula C18H23NO3 and a molecular weight of 305.41 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
PubChem CID71314324
Molecular FormulaC18H23NO3
Molecular Weight305.41 g/mol
Exact Mass305.19
IUPAC Name2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
SMILES[2H]c1c([2H])c(CC[C@@H](C)NC[C@H](O)c2ccc(O)cc2)c([2H])c([2H])c1O
InChIInChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18+/m1/s1/i4D,5D,8D,9D
InChIKeyYJQZYXCXBBCEAQ-MECIGTDASA-N
XLogP2.74
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67859728
4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol
CID 104861996
methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
CID 70592210
4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenol
CID 76959355
4-[3-(2-methylpentylamino)butyl]phenol
CID 43746652
4-[3-(2-hydroxybutylamino)butyl]phenol
CID 113492026
1-(4-methylphenyl)-2-(pentan-2-ylamino)ethanol
CID 138485794
(1R)-1-(4-fluorophenyl)-2-[[(2R)-pentan-2-yl]amino]ethanol
CID 138488448

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol?
The IUPAC name of 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol (CID 71314324) is 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol.
What is the SMILES notation for 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol?
The canonical SMILES for 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol is [2H]c1c([2H])c(CC[C@@H](C)NC[C@H](O)c2ccc(O)cc2)c([2H])c([2H])c1O.
What is the InChIKey of 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol?
The InChIKey is YJQZYXCXBBCEAQ-MECIGTDASA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18+/m1/s1/i4D,5D,8D,9D.
What are the key properties of 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol?
2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol has a molecular weight of 305.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol is sourced from PubChem (CID 71314324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).