(3-chloro-1-adamantyl)methylazanium

C11H19ClN+ — CID 4061294

IUPAC(3-chloro-1-adamantyl)methylazanium
SMILES[NH3+]CC12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C11H18ClN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-7,13H2/p+1
InChIKeyQQGQLEXVVFHBGT-UHFFFAOYSA-O
MW200.73 g/mol
LogP1.81
Rot. Bonds1

About (3-chloro-1-adamantyl)methylazanium

(3-chloro-1-adamantyl)methylazanium (PubChem CID 4061294) has the molecular formula C11H19ClN+ and a molecular weight of 200.73 g/mol. Its IUPAC name is (3-chloro-1-adamantyl)methylazanium.

Molecular Properties

Compound Name(3-chloro-1-adamantyl)methylazanium
PubChem CID4061294
Molecular FormulaC11H19ClN+
Molecular Weight200.73 g/mol
Exact Mass200.12
IUPAC Name(3-chloro-1-adamantyl)methylazanium
SMILES[NH3+]CC12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C11H18ClN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-7,13H2/p+1
InChIKeyQQGQLEXVVFHBGT-UHFFFAOYSA-O
XLogP1.81
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-adamantyl)methylazanium?
The IUPAC name of (3-chloro-1-adamantyl)methylazanium (CID 4061294) is (3-chloro-1-adamantyl)methylazanium.
What is the SMILES notation for (3-chloro-1-adamantyl)methylazanium?
The canonical SMILES for (3-chloro-1-adamantyl)methylazanium is [NH3+]CC12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of (3-chloro-1-adamantyl)methylazanium?
The InChIKey is QQGQLEXVVFHBGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18ClN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-7,13H2/p+1.
What are the key properties of (3-chloro-1-adamantyl)methylazanium?
(3-chloro-1-adamantyl)methylazanium has a molecular weight of 200.73 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-adamantyl)methylazanium is sourced from PubChem (CID 4061294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).