[1-(1-adamantyl)-2-hydroxyethyl]azanium chloride

C12H22ClNO — CID 137331627

IUPAC[1-(1-adamantyl)-2-hydroxyethyl]azanium chloride
SMILES[Cl-].[NH3+]C(CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H21NO.ClH/c13-11(7-14)12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-11,14H,1-7,13H2;1H
InChIKeyRSUUPNDVLLFMNY-UHFFFAOYSA-N
MW231.77 g/mol
LogP-2.19
Rot. Bonds2

About [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride

[1-(1-adamantyl)-2-hydroxyethyl]azanium chloride (PubChem CID 137331627) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride.

Molecular Properties

Compound Name[1-(1-adamantyl)-2-hydroxyethyl]azanium chloride
PubChem CID137331627
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name[1-(1-adamantyl)-2-hydroxyethyl]azanium chloride
SMILES[Cl-].[NH3+]C(CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H21NO.ClH/c13-11(7-14)12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-11,14H,1-7,13H2;1H
InChIKeyRSUUPNDVLLFMNY-UHFFFAOYSA-N
XLogP-2.19
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 5-2.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride?
The IUPAC name of [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride (CID 137331627) is [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride.
What is the SMILES notation for [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride?
The canonical SMILES for [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride is [Cl-].[NH3+]C(CO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride?
The InChIKey is RSUUPNDVLLFMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.ClH/c13-11(7-14)12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-11,14H,1-7,13H2;1H.
What are the key properties of [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride?
[1-(1-adamantyl)-2-hydroxyethyl]azanium chloride has a molecular weight of 231.77 g/mol, XLogP of -2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-2-hydroxyethyl]azanium chloride is sourced from PubChem (CID 137331627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).