(2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C23H37NO3 — CID 124904893

IUPAC(2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](OCC[C@H](O)CN(CCO)Cc1ccccc1)C2
InChIInChI=1S/C23H37NO3/c1-22(2)19-9-11-23(22,3)21(15-19)27-14-10-20(26)17-24(12-13-25)16-18-7-5-4-6-8-18/h4-8,19-21,25-26H,9-17H2,1-3H3/t19-,20-,21-,23-/m0/s1
InChIKeyXDIUUVWHZNDBSJ-FKEBYFGASA-N
MW375.55 g/mol
LogP3.46
Rot. Bonds10

About (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 124904893) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID124904893
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name(2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](OCC[C@H](O)CN(CCO)Cc1ccccc1)C2
InChIInChI=1S/C23H37NO3/c1-22(2)19-9-11-23(22,3)21(15-19)27-14-10-20(26)17-24(12-13-25)16-18-7-5-4-6-8-18/h4-8,19-21,25-26H,9-17H2,1-3H3/t19-,20-,21-,23-/m0/s1
InChIKeyXDIUUVWHZNDBSJ-FKEBYFGASA-N
XLogP3.46
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol with MolForge

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Related Compounds

(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904826
1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
CID 56724982
(2R)-1-(4-phenylpiperazin-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895574
(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904836
(2R)-1-(2-methylpropylamino)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587914
(2R)-1-(diethylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760102
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680159
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
CID 54202993
(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 41493437
1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 124904870
(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587940

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (CID 124904893) is (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OCC[C@H](O)CN(CCO)Cc1ccccc1)C2.
What is the InChIKey of (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is XDIUUVWHZNDBSJ-FKEBYFGASA-N. The full InChI is InChI=1S/C23H37NO3/c1-22(2)19-9-11-23(22,3)21(15-19)27-14-10-20(26)17-24(12-13-25)16-18-7-5-4-6-8-18/h4-8,19-21,25-26H,9-17H2,1-3H3/t19-,20-,21-,23-/m0/s1.
What are the key properties of (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 375.55 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 124904893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).