(1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine

C11H20N2O — CID 130306249

IUPAC(1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine
SMILESCC1(C)C[C@H](N)CC(C)(CN=C=O)C1
InChIInChI=1S/C11H20N2O/c1-10(2)4-9(12)5-11(3,6-10)7-13-8-14/h9H,4-7,12H2,1-3H3/t9-,11?/m0/s1
InChIKeyGOPMQOWMRDJMOO-FTNKSUMCSA-N
MW196.29 g/mol
LogP1.87
Rot. Bonds2

About (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine

(1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine (PubChem CID 130306249) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine
PubChem CID130306249
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine
SMILESCC1(C)C[C@H](N)CC(C)(CN=C=O)C1
InChIInChI=1S/C11H20N2O/c1-10(2)4-9(12)5-11(3,6-10)7-13-8-14/h9H,4-7,12H2,1-3H3/t9-,11?/m0/s1
InChIKeyGOPMQOWMRDJMOO-FTNKSUMCSA-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 (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine?
The IUPAC name of (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine (CID 130306249) is (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine?
The canonical SMILES for (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine is CC1(C)C[C@H](N)CC(C)(CN=C=O)C1.
What is the InChIKey of (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine?
The InChIKey is GOPMQOWMRDJMOO-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H20N2O/c1-10(2)4-9(12)5-11(3,6-10)7-13-8-14/h9H,4-7,12H2,1-3H3/t9-,11?/m0/s1.
What are the key properties of (1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine?
(1S)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine 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)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 130306249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).