5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde

C13H21NO — CID 174376631

IUPAC5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
SMILESC=C1C(C=O)C=CC(C)(C)C1CNCC
InChIInChI=1S/C13H21NO/c1-5-14-8-12-10(2)11(9-15)6-7-13(12,3)4/h6-7,9,11-12,14H,2,5,8H2,1,3-4H3
InChIKeyKAJINYLPKDSEHG-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.18
Rot. Bonds4

About 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde

5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde (PubChem CID 174376631) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
PubChem CID174376631
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
SMILESC=C1C(C=O)C=CC(C)(C)C1CNCC
InChIInChI=1S/C13H21NO/c1-5-14-8-12-10(2)11(9-15)6-7-13(12,3)4/h6-7,9,11-12,14H,2,5,8H2,1,3-4H3
InChIKeyKAJINYLPKDSEHG-UHFFFAOYSA-N
XLogP2.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.18
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 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde (CID 174376631) is 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde is C=C1C(C=O)C=CC(C)(C)C1CNCC.
What is the InChIKey of 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The InChIKey is KAJINYLPKDSEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-14-8-12-10(2)11(9-15)6-7-13(12,3)4/h6-7,9,11-12,14H,2,5,8H2,1,3-4H3.
What are the key properties of 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde has a molecular weight of 207.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174376631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).