(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol

C22H33NO3 — CID 41493437

IUPAC(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(Cc1ccccc1)C[C@H](O)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33NO3/c24-7-6-23(14-17-4-2-1-3-5-17)15-21(25)16-26-22-11-18-8-19(12-22)10-20(9-18)13-22/h1-5,18-21,24-25H,6-16H2/t18?,19?,20?,21-,22?/m0/s1
InChIKeyMMNNUYXIVQXWHA-DLBGWFIVSA-N
MW359.51 g/mol
LogP2.83
Rot. Bonds9

About (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol

(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol (PubChem CID 41493437) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
PubChem CID41493437
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(Cc1ccccc1)C[C@H](O)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33NO3/c24-7-6-23(14-17-4-2-1-3-5-17)15-21(25)16-26-22-11-18-8-19(12-22)10-20(9-18)13-22/h1-5,18-21,24-25H,6-16H2/t18?,19?,20?,21-,22?/m0/s1
InChIKeyMMNNUYXIVQXWHA-DLBGWFIVSA-N
XLogP2.83
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride
CID 45125156
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572
7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
CID 54202993
1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
CID 21237867
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2,3-dimethylphenoxy)propan-2-ol
CID 27332155
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 7158086
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 2770333

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol (CID 41493437) is (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol is OCCN(Cc1ccccc1)C[C@H](O)COC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol?
The InChIKey is MMNNUYXIVQXWHA-DLBGWFIVSA-N. The full InChI is InChI=1S/C22H33NO3/c24-7-6-23(14-17-4-2-1-3-5-17)15-21(25)16-26-22-11-18-8-19(12-22)10-20(9-18)13-22/h1-5,18-21,24-25H,6-16H2/t18?,19?,20?,21-,22?/m0/s1.
What are the key properties of (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol?
(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol has a molecular weight of 359.51 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol is sourced from PubChem (CID 41493437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).