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

C23H36ClNO4 — CID 2921552

IUPAC1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride
SMILESCl.OCCN(CCO)CC(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H35NO4.ClH/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;1H
InChIKeyHHMUSFOLRPCTES-UHFFFAOYSA-N
MW426.00 g/mol
LogP2.60
Rot. Bonds10

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

1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride (PubChem CID 2921552) has the molecular formula C23H36ClNO4 and a molecular weight of 426.00 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride
PubChem CID2921552
Molecular FormulaC23H36ClNO4
Molecular Weight426.00 g/mol
Exact Mass425.23
IUPAC Name1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride
SMILESCl.OCCN(CCO)CC(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H35NO4.ClH/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;1H
InChIKeyHHMUSFOLRPCTES-UHFFFAOYSA-N
XLogP2.60
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride (CID 2921552) is 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride is Cl.OCCN(CCO)CC(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride?
The InChIKey is HHMUSFOLRPCTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4.ClH/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;1H.
What are the key properties of 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride?
1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride has a molecular weight of 426.00 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 2921552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).