[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine

C11H20N2O — CID 130307871

IUPAC[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine
SMILESCC1(C)CC(N=C=O)C[C@@](C)(CN)C1
InChIInChI=1S/C11H20N2O/c1-10(2)4-9(13-8-14)5-11(3,6-10)7-12/h9H,4-7,12H2,1-3H3/t9?,11-/m1/s1
InChIKeyPALQTQJKAPQMCL-HCCKASOXSA-N
MW196.29 g/mol
LogP1.87
Rot. Bonds2

About [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine

[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine (PubChem CID 130307871) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine
PubChem CID130307871
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine
SMILESCC1(C)CC(N=C=O)C[C@@](C)(CN)C1
InChIInChI=1S/C11H20N2O/c1-10(2)4-9(13-8-14)5-11(3,6-10)7-12/h9H,4-7,12H2,1-3H3/t9?,11-/m1/s1
InChIKeyPALQTQJKAPQMCL-HCCKASOXSA-N
XLogP1.87
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.87
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 [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine 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 [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine?
The IUPAC name of [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine (CID 130307871) is [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine.
What is the SMILES notation for [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine?
The canonical SMILES for [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine is CC1(C)CC(N=C=O)C[C@@](C)(CN)C1.
What is the InChIKey of [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine?
The InChIKey is PALQTQJKAPQMCL-HCCKASOXSA-N. The full InChI is InChI=1S/C11H20N2O/c1-10(2)4-9(13-8-14)5-11(3,6-10)7-12/h9H,4-7,12H2,1-3H3/t9?,11-/m1/s1.
What are the key properties of [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine?
[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine has a molecular weight of 196.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methanamine is sourced from PubChem (CID 130307871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).