(5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol

C22H29NO2 — CID 18635430

IUPAC(5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCCCN(CCc1cccc(O)c1)[C@H]1CCc2c(O)cccc2[C@H]1C
InChIInChI=1S/C22H29NO2/c1-3-13-23(14-12-17-6-4-7-18(24)15-17)21-11-10-20-19(16(21)2)8-5-9-22(20)25/h4-9,15-16,21,24-25H,3,10-14H2,1-2H3/t16-,21+/m1/s1
InChIKeyKUGMKIRAHDZERB-IERDGZPVSA-N
MW339.48 g/mol
LogP4.47
Rot. Bonds6

About (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol

(5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 18635430) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID18635430
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCCCN(CCc1cccc(O)c1)[C@H]1CCc2c(O)cccc2[C@H]1C
InChIInChI=1S/C22H29NO2/c1-3-13-23(14-12-17-6-4-7-18(24)15-17)21-11-10-20-19(16(21)2)8-5-9-22(20)25/h4-9,15-16,21,24-25H,3,10-14H2,1-2H3/t16-,21+/m1/s1
InChIKeyKUGMKIRAHDZERB-IERDGZPVSA-N
XLogP4.47
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol (CID 18635430) is (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol is CCCN(CCc1cccc(O)c1)[C@H]1CCc2c(O)cccc2[C@H]1C.
What is the InChIKey of (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is KUGMKIRAHDZERB-IERDGZPVSA-N. The full InChI is InChI=1S/C22H29NO2/c1-3-13-23(14-12-17-6-4-7-18(24)15-17)21-11-10-20-19(16(21)2)8-5-9-22(20)25/h4-9,15-16,21,24-25H,3,10-14H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol?
(5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 339.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[2-(3-hydroxyphenyl)ethyl-propylamino]-5-methyl-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 18635430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).