6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde

C11H19NO — CID 123707350

IUPAC6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=CCC(CN)C(C)(C=O)C1C
InChIInChI=1S/C11H19NO/c1-8-4-5-10(6-12)11(3,7-13)9(8)2/h4,7,9-10H,5-6,12H2,1-3H3
InChIKeyDMUPDRREJUZRLE-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.75
Rot. Bonds2

About 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde

6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 123707350) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID123707350
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=CCC(CN)C(C)(C=O)C1C
InChIInChI=1S/C11H19NO/c1-8-4-5-10(6-12)11(3,7-13)9(8)2/h4,7,9-10H,5-6,12H2,1-3H3
InChIKeyDMUPDRREJUZRLE-UHFFFAOYSA-N
XLogP1.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde (CID 123707350) is 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde is CC1=CCC(CN)C(C)(C=O)C1C.
What is the InChIKey of 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is DMUPDRREJUZRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-4-5-10(6-12)11(3,7-13)9(8)2/h4,7,9-10H,5-6,12H2,1-3H3.
What are the key properties of 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde?
6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 181.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 123707350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).