2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride

C13H23ClNO2- — CID 53314508

IUPAC2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride
SMILESOCCNCC1(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/p-1
InChIKeySMVCGGWTTQEKHE-UHFFFAOYSA-M
MW260.78 g/mol
LogP-2.24
Rot. Bonds4

About 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride

2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride (PubChem CID 53314508) has the molecular formula C13H23ClNO2- and a molecular weight of 260.78 g/mol. Its IUPAC name is 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride.

Molecular Properties

Compound Name2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride
PubChem CID53314508
Molecular FormulaC13H23ClNO2-
Molecular Weight260.78 g/mol
Exact Mass260.14
IUPAC Name2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride
SMILESOCCNCC1(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/p-1
InChIKeySMVCGGWTTQEKHE-UHFFFAOYSA-M
XLogP-2.24
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.78
LogP ≤ 5-2.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride?
The IUPAC name of 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride (CID 53314508) is 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride.
What is the SMILES notation for 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride?
The canonical SMILES for 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride is OCCNCC1(O)C2CC3CC(C2)CC1C3.[Cl-].
What is the InChIKey of 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride?
The InChIKey is SMVCGGWTTQEKHE-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride?
2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride has a molecular weight of 260.78 g/mol, XLogP of -2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride is sourced from PubChem (CID 53314508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).