1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride

C19H36ClNO4 — CID 2882158

IUPAC1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride
SMILESCl.OCCN(CCO)CC(O)COCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H35NO4.ClH/c21-4-2-20(3-5-22)13-18(23)14-24-6-1-19-10-15-7-16(11-19)9-17(8-15)12-19;/h15-18,21-23H,1-14H2;1H
InChIKeyGOZILZUHWCKUEI-UHFFFAOYSA-N
MW377.95 g/mol
LogP1.68
Rot. Bonds11

About 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride

1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride (PubChem CID 2882158) has the molecular formula C19H36ClNO4 and a molecular weight of 377.95 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride
PubChem CID2882158
Molecular FormulaC19H36ClNO4
Molecular Weight377.95 g/mol
Exact Mass377.23
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride
SMILESCl.OCCN(CCO)CC(O)COCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H35NO4.ClH/c21-4-2-20(3-5-22)13-18(23)14-24-6-1-19-10-15-7-16(11-19)9-17(8-15)12-19;/h15-18,21-23H,1-14H2;1H
InChIKeyGOZILZUHWCKUEI-UHFFFAOYSA-N
XLogP1.68
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.95
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(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
1-Piperazineethanol, alpha-(3-adamantylmethoxymethyl)-4-methyl-, hydrochloride
CID 64251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride (CID 2882158) is 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride is Cl.OCCN(CCO)CC(O)COCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride?
The InChIKey is GOZILZUHWCKUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4.ClH/c21-4-2-20(3-5-22)13-18(23)14-24-6-1-19-10-15-7-16(11-19)9-17(8-15)12-19;/h15-18,21-23H,1-14H2;1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride has a molecular weight of 377.95 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 2882158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).