3,5-dimethyladamantan-1-amine;hydrate;hydrochloride

C12H24ClNO — CID 69278170

IUPAC3,5-dimethyladamantan-1-amine;hydrate;hydrochloride
SMILESCC12CC3CC(C)(C1)CC(N)(C3)C2.Cl.O
InChIInChI=1S/C12H21N.ClH.H2O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;;/h9H,3-8,13H2,1-2H3;1H;1H2
InChIKeyRRRXXWYCSZJFMK-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.29
Rot. Bonds

About 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride

3,5-dimethyladamantan-1-amine;hydrate;hydrochloride (PubChem CID 69278170) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyladamantan-1-amine;hydrate;hydrochloride
PubChem CID69278170
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name3,5-dimethyladamantan-1-amine;hydrate;hydrochloride
SMILESCC12CC3CC(C)(C1)CC(N)(C3)C2.Cl.O
InChIInChI=1S/C12H21N.ClH.H2O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;;/h9H,3-8,13H2,1-2H3;1H;1H2
InChIKeyRRRXXWYCSZJFMK-UHFFFAOYSA-N
XLogP2.29
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride?
The IUPAC name of 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride (CID 69278170) is 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride.
What is the SMILES notation for 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride?
The canonical SMILES for 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride is CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl.O.
What is the InChIKey of 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride?
The InChIKey is RRRXXWYCSZJFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.ClH.H2O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;;/h9H,3-8,13H2,1-2H3;1H;1H2.
What are the key properties of 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride?
3,5-dimethyladamantan-1-amine;hydrate;hydrochloride has a molecular weight of 233.78 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyladamantan-1-amine;hydrate;hydrochloride is sourced from PubChem (CID 69278170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).