4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde

C10H17NO — CID 174376067

IUPAC4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde
SMILESCNC1CC(C=O)C=CC1(C)C
InChIInChI=1S/C10H17NO/c1-10(2)5-4-8(7-12)6-9(10)11-3/h4-5,7-9,11H,6H2,1-3H3
InChIKeyASXJKQGZDGVZME-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.38
Rot. Bonds2

About 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde

4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde (PubChem CID 174376067) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde
PubChem CID174376067
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde
SMILESCNC1CC(C=O)C=CC1(C)C
InChIInChI=1S/C10H17NO/c1-10(2)5-4-8(7-12)6-9(10)11-3/h4-5,7-9,11H,6H2,1-3H3
InChIKeyASXJKQGZDGVZME-UHFFFAOYSA-N
XLogP1.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.38
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 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde (CID 174376067) is 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde is CNC1CC(C=O)C=CC1(C)C.
What is the InChIKey of 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde?
The InChIKey is ASXJKQGZDGVZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(2)5-4-8(7-12)6-9(10)11-3/h4-5,7-9,11H,6H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde?
4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde has a molecular weight of 167.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(methylamino)cyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174376067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).