(5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine

C11H20N2O — CID 21430994

IUPAC(5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine
SMILESCC1(C)CC(N=C=O)CC(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
InChIKeyPALQTQJKAPQMCL-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.87
Rot. Bonds2

About (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine

(5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine (PubChem CID 21430994) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine.

Molecular Properties

Compound Name(5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine
PubChem CID21430994
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine
SMILESCC1(C)CC(N=C=O)CC(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
InChIKeyPALQTQJKAPQMCL-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine?
The IUPAC name of (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine (CID 21430994) is (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine.
What is the SMILES notation for (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine?
The canonical SMILES for (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine is CC1(C)CC(N=C=O)CC(C)(CN)C1.
What is the InChIKey of (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine?
The InChIKey is PALQTQJKAPQMCL-UHFFFAOYSA-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.
What are the key properties of (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine?
(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 (5-isocyanato-1,3,3-trimethylcyclohexyl)methanamine is sourced from PubChem (CID 21430994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).