3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol

C22H29NO2 — CID 59780463

IUPAC3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol
SMILESCC(C)(C)c1ccc2c(c1)C[C@H](CCCO)[C@H](c1cccc(O)c1)N2
InChIInChI=1S/C22H29NO2/c1-22(2,3)18-9-10-20-17(13-18)12-15(7-5-11-24)21(23-20)16-6-4-8-19(25)14-16/h4,6,8-10,13-15,21,23-25H,5,7,11-12H2,1-3H3/t15-,21+/m0/s1
InChIKeyAJNAQVCEDTVVSL-YCRPNKLZSA-N
MW339.48 g/mol
LogP4.79
Rot. Bonds4

About 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol

3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol (PubChem CID 59780463) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol.

Molecular Properties

Compound Name3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol
PubChem CID59780463
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol
SMILESCC(C)(C)c1ccc2c(c1)C[C@H](CCCO)[C@H](c1cccc(O)c1)N2
InChIInChI=1S/C22H29NO2/c1-22(2,3)18-9-10-20-17(13-18)12-15(7-5-11-24)21(23-20)16-6-4-8-19(25)14-16/h4,6,8-10,13-15,21,23-25H,5,7,11-12H2,1-3H3/t15-,21+/m0/s1
InChIKeyAJNAQVCEDTVVSL-YCRPNKLZSA-N
XLogP4.79
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol?
The IUPAC name of 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol (CID 59780463) is 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol.
What is the SMILES notation for 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol?
The canonical SMILES for 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol is CC(C)(C)c1ccc2c(c1)C[C@H](CCCO)[C@H](c1cccc(O)c1)N2.
What is the InChIKey of 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol?
The InChIKey is AJNAQVCEDTVVSL-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H29NO2/c1-22(2,3)18-9-10-20-17(13-18)12-15(7-5-11-24)21(23-20)16-6-4-8-19(25)14-16/h4,6,8-10,13-15,21,23-25H,5,7,11-12H2,1-3H3/t15-,21+/m0/s1.
What are the key properties of 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol?
3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol has a molecular weight of 339.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol is sourced from PubChem (CID 59780463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).