(2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride

C13H24ClNO2 — CID 44658538

IUPAC(2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride
SMILESOCC[NH2+]CC1(O)C2CC3CC(C2)CC1C3.[Cl-]
InChIInChI=1S/C13H23NO2.ClH/c15-2-1-14-8-13(16)11-4-9-3-10(6-11)7-12(13)5-9;/h9-12,14-16H,1-8H2;1H
InChIKeySMVCGGWTTQEKHE-UHFFFAOYSA-N
MW261.79 g/mol
LogP-3.27
Rot. Bonds4

About (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride

(2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride (PubChem CID 44658538) has the molecular formula C13H24ClNO2 and a molecular weight of 261.79 g/mol. Its IUPAC name is (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Name(2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride
PubChem CID44658538
Molecular FormulaC13H24ClNO2
Molecular Weight261.79 g/mol
Exact Mass261.15
IUPAC Name(2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride
SMILESOCC[NH2+]CC1(O)C2CC3CC(C2)CC1C3.[Cl-]
InChIInChI=1S/C13H23NO2.ClH/c15-2-1-14-8-13(16)11-4-9-3-10(6-11)7-12(13)5-9;/h9-12,14-16H,1-8H2;1H
InChIKeySMVCGGWTTQEKHE-UHFFFAOYSA-N
XLogP-3.27
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 5-3.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride?
The IUPAC name of (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride (CID 44658538) is (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride?
The canonical SMILES for (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride is OCC[NH2+]CC1(O)C2CC3CC(C2)CC1C3.[Cl-].
What is the InChIKey of (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride?
The InChIKey is SMVCGGWTTQEKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2.ClH/c15-2-1-14-8-13(16)11-4-9-3-10(6-11)7-12(13)5-9;/h9-12,14-16H,1-8H2;1H.
What are the key properties of (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride?
(2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride has a molecular weight of 261.79 g/mol, XLogP of -3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-adamantyl)methyl-(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 44658538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).