(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol

C23H35NO4 — CID 7158086

IUPAC(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(CCO)C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H35NO4/c25-7-5-24(6-8-26)15-21(27)16-28-22-3-1-20(2-4-22)23-12-17-9-18(13-23)11-19(10-17)14-23/h1-4,17-19,21,25-27H,5-16H2/t17?,18?,19?,21-,23?/m0/s1
InChIKeySTPQBRUWBPEJCN-FCSDKFEESA-N
MW389.54 g/mol
LogP2.18
Rot. Bonds10

About (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol

(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol (PubChem CID 7158086) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
PubChem CID7158086
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(CCO)C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H35NO4/c25-7-5-24(6-8-26)15-21(27)16-28-22-3-1-20(2-4-22)23-12-17-9-18(13-23)11-19(10-17)14-23/h1-4,17-19,21,25-27H,5-16H2/t17?,18?,19?,21-,23?/m0/s1
InChIKeySTPQBRUWBPEJCN-FCSDKFEESA-N
XLogP2.18
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7120853
1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806820
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
CID 27452544
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 3980243
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 51696307
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol chloride
CID 21237452
1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
CID 24854098
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
1-(4-aminophenoxy)-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444137

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol (CID 7158086) is (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol is OCCN(CCO)C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol?
The InChIKey is STPQBRUWBPEJCN-FCSDKFEESA-N. The full InChI is InChI=1S/C23H35NO4/c25-7-5-24(6-8-26)15-21(27)16-28-22-3-1-20(2-4-22)23-12-17-9-18(13-23)11-19(10-17)14-23/h1-4,17-19,21,25-27H,5-16H2/t17?,18?,19?,21-,23?/m0/s1.
What are the key properties of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol?
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol has a molecular weight of 389.54 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol is sourced from PubChem (CID 7158086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).