3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde

C11H17NO — CID 174375167

IUPAC3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
SMILESC=C1CC(C)(C)C(CN)=CC1C=O
InChIInChI=1S/C11H17NO/c1-8-5-11(2,3)10(6-12)4-9(8)7-13/h4,7,9H,1,5-6,12H2,2-3H3
InChIKeyROAJIQAPTJDKLS-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.67
Rot. Bonds2

About 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde

3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde (PubChem CID 174375167) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
PubChem CID174375167
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
SMILESC=C1CC(C)(C)C(CN)=CC1C=O
InChIInChI=1S/C11H17NO/c1-8-5-11(2,3)10(6-12)4-9(8)7-13/h4,7,9H,1,5-6,12H2,2-3H3
InChIKeyROAJIQAPTJDKLS-UHFFFAOYSA-N
XLogP1.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.67
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 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde (CID 174375167) is 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde is C=C1CC(C)(C)C(CN)=CC1C=O.
What is the InChIKey of 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The InChIKey is ROAJIQAPTJDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8-5-11(2,3)10(6-12)4-9(8)7-13/h4,7,9H,1,5-6,12H2,2-3H3.
What are the key properties of 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde has a molecular weight of 179.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174375167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).