3-isocyanatoadamantan-1-amine

C11H16N2O — CID 18410459

IUPAC3-isocyanatoadamantan-1-amine
SMILESNC12CC3CC(C1)CC(N=C=O)(C3)C2
InChIInChI=1S/C11H16N2O/c12-10-2-8-1-9(3-10)5-11(4-8,6-10)13-7-14/h8-9H,1-6,12H2
InChIKeyCOFHZFNOCNPQDD-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.37
Rot. Bonds1

About 3-isocyanatoadamantan-1-amine

3-isocyanatoadamantan-1-amine (PubChem CID 18410459) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-isocyanatoadamantan-1-amine.

Molecular Properties

Compound Name3-isocyanatoadamantan-1-amine
PubChem CID18410459
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-isocyanatoadamantan-1-amine
SMILESNC12CC3CC(C1)CC(N=C=O)(C3)C2
InChIInChI=1S/C11H16N2O/c12-10-2-8-1-9(3-10)5-11(4-8,6-10)13-7-14/h8-9H,1-6,12H2
InChIKeyCOFHZFNOCNPQDD-UHFFFAOYSA-N
XLogP1.37
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-isocyanatoadamantan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatoadamantan-1-amine?
The IUPAC name of 3-isocyanatoadamantan-1-amine (CID 18410459) is 3-isocyanatoadamantan-1-amine.
What is the SMILES notation for 3-isocyanatoadamantan-1-amine?
The canonical SMILES for 3-isocyanatoadamantan-1-amine is NC12CC3CC(C1)CC(N=C=O)(C3)C2.
What is the InChIKey of 3-isocyanatoadamantan-1-amine?
The InChIKey is COFHZFNOCNPQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c12-10-2-8-1-9(3-10)5-11(4-8,6-10)13-7-14/h8-9H,1-6,12H2.
What are the key properties of 3-isocyanatoadamantan-1-amine?
3-isocyanatoadamantan-1-amine has a molecular weight of 192.26 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatoadamantan-1-amine is sourced from PubChem (CID 18410459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).