(2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol

C22H41NO2 — CID 42589822

IUPAC(2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol
SMILESCC(C)CN(CC(C)C)C[C@H](O)COCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H41NO2/c1-16(2)11-23(12-17(3)4)13-21(24)14-25-15-22-8-18-5-19(9-22)7-20(6-18)10-22/h16-21,24H,5-15H2,1-4H3/t18?,19?,20?,21-,22?/m0/s1
InChIKeyWDXBFLWWNCFYBQ-DLBGWFIVSA-N
MW351.58 g/mol
LogP4.19
Rot. Bonds10

About (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol

(2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol (PubChem CID 42589822) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol
PubChem CID42589822
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name(2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol
SMILESCC(C)CN(CC(C)C)C[C@H](O)COCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H41NO2/c1-16(2)11-23(12-17(3)4)13-21(24)14-25-15-22-8-18-5-19(9-22)7-20(6-18)10-22/h16-21,24H,5-15H2,1-4H3/t18?,19?,20?,21-,22?/m0/s1
InChIKeyWDXBFLWWNCFYBQ-DLBGWFIVSA-N
XLogP4.19
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(Adamantan-1-YL)ethoxy]-3-(pyrrolidin-1-YL)propan-2-OL hydrochloride
CID 2882803
1-[2-(1-Adamantyl)ethoxy]-3-(1-piperidinyl)-2-propanol hydrochloride
CID 2769757
1-[2-(1-Adamantyl)ethoxy]-3-(4-methyl-1-piperidinyl)-2-propanol hydrochloride
CID 2834357
1-(Adamantan-2-yloxy)-3-morpholin-4-yl-propan-2-ol
CID 2836050
1-[2-(1-Adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]-2-propanol hydrochloride
CID 2882158
1-[2-(1-Adamantyl)ethoxy]-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16195939
{3-[2-(Adamantan-1-yl)ethoxy]-2-hydroxypropyl}diethylamine hydrochloride
CID 2769759
4-Morpholineethanol, alpha-(3-adamantylmethoxymethyl)-, hydrochloride
CID 64249
2-Propanol, 1-(1-adamantylmethoxy)-3-(2-butylamino)-, hydrochloride
CID 64262
2-Propanol, 1-(1-adamantylmethoxy)-3-(tert-butylamino)-, hydrochloride
CID 64264
2-Propanol, 1-(1-adamantylmethoxy)-3-dimethylamino-, hydrochloride
CID 64267
2-Propanol, 1-(1-adamantylmethoxy)-3-diisopropylamino-, hydrochloride
CID 64269

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol (CID 42589822) is (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol is CC(C)CN(CC(C)C)C[C@H](O)COCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol?
The InChIKey is WDXBFLWWNCFYBQ-DLBGWFIVSA-N. The full InChI is InChI=1S/C22H41NO2/c1-16(2)11-23(12-17(3)4)13-21(24)14-25-15-22-8-18-5-19(9-22)7-20(6-18)10-22/h16-21,24H,5-15H2,1-4H3/t18?,19?,20?,21-,22?/m0/s1.
What are the key properties of (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol?
(2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol has a molecular weight of 351.58 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantylmethoxy)-3-[bis(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 42589822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).