(2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol

C22H41NO2 — CID 41474497

IUPAC(2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
SMILESCC(C)(C)CC(C)(C)NC[C@H](O)COCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H41NO2/c1-20(2,3)14-21(4,5)23-12-19(24)13-25-15-22-9-16-6-17(10-22)8-18(7-16)11-22/h16-19,23-24H,6-15H2,1-5H3/t16?,17?,18?,19-,22?/m0/s1
InChIKeyRXGWSHFUJMFZPS-ONUXSRJRSA-N
MW351.58 g/mol
LogP4.38
Rot. Bonds8

About (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol

(2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol (PubChem CID 41474497) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
PubChem CID41474497
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name(2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
SMILESCC(C)(C)CC(C)(C)NC[C@H](O)COCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H41NO2/c1-20(2,3)14-21(4,5)23-12-19(24)13-25-15-22-9-16-6-17(10-22)8-18(7-16)11-22/h16-19,23-24H,6-15H2,1-5H3/t16?,17?,18?,19-,22?/m0/s1
InChIKeyRXGWSHFUJMFZPS-ONUXSRJRSA-N
XLogP4.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol with MolForge

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Related Compounds

1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 22640802
1-ethoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 63934217
1-[2-(1-adamantyl)ethoxy]-3-(tert-butylamino)propan-2-ol;hydrochloride
CID 2834353
(2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 41300677
1-(2-ethoxyethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 54940811
(2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol
CID 42589822
1-(1-methoxypropan-2-yloxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 106989714
(2S)-1-(1-adamantylmethoxy)-3-[cyclohexyl(ethyl)amino]propan-2-ol
CID 41474577
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
ethyl 3-hydroxy-4-(2,4,4-trimethylpentan-2-ylamino)butanoate
CID 103246903
1-(2-methylbutan-2-ylamino)-3-(2-methylpropoxy)propan-2-ol
CID 60903847
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol (CID 41474497) is (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol is CC(C)(C)CC(C)(C)NC[C@H](O)COCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The InChIKey is RXGWSHFUJMFZPS-ONUXSRJRSA-N. The full InChI is InChI=1S/C22H41NO2/c1-20(2,3)14-21(4,5)23-12-19(24)13-25-15-22-9-16-6-17(10-22)8-18(7-16)11-22/h16-19,23-24H,6-15H2,1-5H3/t16?,17?,18?,19-,22?/m0/s1.
What are the key properties of (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
(2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol has a molecular weight of 351.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol is sourced from PubChem (CID 41474497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).