N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C16H29N3O2 — CID 174707483

IUPACN-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCNCC
InChIInChI=1S/C12H18N2O2.C4H11N/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-3-5-4-2/h10H,4-7H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyJPSRNRDTOSIQEV-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.86
Rot. Bonds5

About N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 174707483) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound NameN-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID174707483
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC NameN-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCNCC
InChIInChI=1S/C12H18N2O2.C4H11N/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-3-5-4-2/h10H,4-7H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyJPSRNRDTOSIQEV-UHFFFAOYSA-N
XLogP2.86
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 174707483) is N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCNCC.
What is the InChIKey of N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is JPSRNRDTOSIQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C4H11N/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-3-5-4-2/h10H,4-7H2,1-3H3;5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 295.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 174707483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).