1-adamantylmethyl(2-hydroxyethyl)azanium

C13H24NO+ — CID 6999705

IUPAC1-adamantylmethyl(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO/c15-2-1-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12,14-15H,1-9H2/p+1
InChIKeyPXQHUVHSOLQIQZ-UHFFFAOYSA-O
MW210.34 g/mol
LogP0.76
Rot. Bonds4

About 1-adamantylmethyl(2-hydroxyethyl)azanium

1-adamantylmethyl(2-hydroxyethyl)azanium (PubChem CID 6999705) has the molecular formula C13H24NO+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-adamantylmethyl(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name1-adamantylmethyl(2-hydroxyethyl)azanium
PubChem CID6999705
Molecular FormulaC13H24NO+
Molecular Weight210.34 g/mol
Exact Mass210.19
IUPAC Name1-adamantylmethyl(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO/c15-2-1-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12,14-15H,1-9H2/p+1
InChIKeyPXQHUVHSOLQIQZ-UHFFFAOYSA-O
XLogP0.76
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S)-1-tricyclo[4.3.1.13,8]undecanyl]methanol
CID 6974562
1-adamantylmethanol;hydrochloride
CID 141053946
(2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium
CID 7375754
3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol
CID 66113859
2-[(5S,7R)-3-(hydroxymethyl)-1-adamantyl]ethanol
CID 853564
3-[2-(1-adamantyl)ethyl-methylamino]propan-1-ol
CID 114230783
1-(1-adamantyl)propan-2-ol
CID 5154050
2-[2-(1-adamantyl)ethyl-propan-2-ylamino]ethanol
CID 60692321
N-(1-adamantylmethyl)-4-hydroxybutanamide
CID 79205151
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2867092
1-(1-adamantyl)propan-2-one;methane
CID 157057031
3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
CID 66138815

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl(2-hydroxyethyl)azanium?
The IUPAC name of 1-adamantylmethyl(2-hydroxyethyl)azanium (CID 6999705) is 1-adamantylmethyl(2-hydroxyethyl)azanium.
What is the SMILES notation for 1-adamantylmethyl(2-hydroxyethyl)azanium?
The canonical SMILES for 1-adamantylmethyl(2-hydroxyethyl)azanium is OCC[NH2+]CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl(2-hydroxyethyl)azanium?
The InChIKey is PXQHUVHSOLQIQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO/c15-2-1-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12,14-15H,1-9H2/p+1.
What are the key properties of 1-adamantylmethyl(2-hydroxyethyl)azanium?
1-adamantylmethyl(2-hydroxyethyl)azanium has a molecular weight of 210.34 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl(2-hydroxyethyl)azanium is sourced from PubChem (CID 6999705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).